Archive for the ‘Popular Advances Feature Interviews’ Category

RSC Advances Popular Advances Interview with Abdu Saeed

We are very pleased to introduce Dr Abdu Saeed who is the corresponding author of the RSC Advances article, antibacterial activity of the micro and nanostructures of the optical material tris(8-hydroxyquinoline)aluminum and its application as an antimicrobial coating. This was well received by reviewers and was handpicked by our handling editors to be part of our Popular Advances collection – a big congratulations to all the authors!

Dr Saeed told us more about the work that went into this study and what he hopes to achieve in the future. You can explore other articles in our 2022 Popular Advances online collection here!

 

Meet the Author:

Abdu Saeed was born in Ibb, Yemen, in 1979. After obtaining two degrees in physics (from Ibb University and Taiz University, respectively) he was selected as a teaching assistant at Thamar University. Afterwards, he pursued an MSc and PhD in applied experimental physics at King Abdulaziz University, Saudia Arabia, where he was selected as the best postgraduate student! Nowadays, Dr Saeed works in multidisciplinary fields including energy, electrical properties, nanotechnology, and polymer science. Currently, Dr Saeed and his group are studying the bio applications of the optical material tris(8-hydroxyquinoline)aluminum.

 

Could you briefly explain the focus of your article to the non-specialist and why it is of current interest?
This research focuses mainly on estimating the antibacterial activity of Alq3, but the effect of particle size (micro- and nano- structures) of the Alq3 powders was also investigated. Furthermore, we successfully incorporated this material with polystyrene to form an antibacterial composite for coating purposes.

How big an impact could your results potentially have?
Alq3 is one of the most famous small molecular semiconductors with efficient electroluminescence and fluorescence properties. Since this material was used to manufacture the first OLED, it has been utilized massively in fabricating optoelectrical devices. However, it has not been used in bio applications. Therefore, we think use as an antibacterial coating could bring more interest to Alq3 in bio applications. 

Could you explain the motivation behind this study?
I was studying the toxicity of this material and found two things: Firstly, this material has high toxicity and, when used as a dye for fluorescence bioimaging, the captured images had high fluorescence. These results gave the motivation to utilize this material in new bio applications. Secondly, we spent three months overcoming bacterial contamination in the lab while doing the cell viability experiments. These two things motivated us to study whether Alq3 can be used as an antibacterial agent.

In your opinion, what are the key design considerations for your study?
Alq3 is an attractive and exciting material. It has different crystal structures, and it is considered the most popular organometallic semiconductor in OLED. Its molecular structure has a conjugated π-electron system, which is advantageous for many applications. This material has electroluminescence (EL) and photoluminescence (PL) properties. EL properties make it an excellent material for optoelectronics devices; PL properties make it a good material for optical applications. Its diverse properties and current applications make it an excellent candidate for more investigations into new applications.

Which part of the work towards this paper proved to be most challenging?
We tested the antibacterial activity of the Alq3 samples on seven different human pathogenic bacterial strains representing Gram-positive and Gram-negative bacteria: Escherichia coli ATCC 11775 (EC), Enterococcus faecalis ATCC 29212 (EF), Klebsiella pneumoniae ATCC 13883 (KP), Methicillin-resistant Staphylococcus aureus ATCC 33591 (MRSA), Pseudomonas aeruginosa ATCC 9027 (PA), Staphylococcus aureus ATCC 12600 (SA), and Salmonella Typhimurium ATCC 14028 (ST). Estimating the IC50 for this material against the bacterial strains was the most challenging part of this study.

What aspect of your work are you most excited about at the moment?
We are most excited about using Alq3 in biosensor applications, particularly in bioimaging. We believe that it will be interesting to make modifications, such as using an appropriate material as a surface modifier containing optimized ligands to synthesize Alq3 into a core-shell form. This could further reduce Alq3’s toxicity whilst maintaining its impressive fluorescence.

What is the next step? What work is planned?
We will use what we have achieved to identify and obtain further uses for Alq3. We will study its antifungal activity and incorporate it with suitable polymers for its antifungal tests. Additionally, we hope to check its interaction with different viruses. The first use of Alq3 for bioimaging was by us – we believe there is still much more effort to be made to optimize the use of Alq3 in bioimaging. 

 

Antibacterial activity of the micro and nanostructures of the optical material tris(8-hydroxyquinoline)aluminum and its application as an antimicrobial coating

Graphical abstract: Antibacterial activity of the micro and nanostructures of the optical material tris(8-hydroxyquinoline)aluminum and its application as an antimicrobial coating

 

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RSC Advances Popular Advances Interview with James Knight

We are excited to introduce Dr James Knight, who is the corresponding author of the RSC Advances article, The influence of degree of labelling upon cellular internalisation of antibody-cell penetrating peptide conjugates. The manuscript was well received by reviewers and was handpicked by our handling editors to be part of our Popular Advances collection.

Dr Knight told us more about the work that went into this paper and what he hopes to achieve in the future. You can explore other articles in our 2022 Popular Advances online collection here!

Meet the Author:

Dr James Knight is lecturer in radiochemistry at the School of Natural and Environmental Sciences at Newcastle University. His research surrounds the synthesis and preclinical evaluation of radiopharmaceuticals for imaging and therapeutic applications. Additionally, he is the Degree Programme Director for MSc Drug Chemistry and the lead for radiochemistry within the Discovery of Medicines research theme in the Faculty of Medical Sciences. Interestingly, he also recently co-authored two textbooks on click chemistry and its role in radiochemistry!

The first author, Toni Pringle, is a PhD student who led the research in this paper!

Could you briefly explain the focus of your article to the non-specialist and why it is of current interest?
In the present era of precision medicine, antibodies have emerged as an important class of highly target-specific therapeutic drugs, particularly in oncology, yet their inefficient cellular internalisation limits their scope of application to disease targets situated on the exterior side of the cell membrane. This article is based on research led by PhD student Toni Pringle who modified Herceptin (an antibody used to treat HER2-positive breast and gastric cancers) with a peptide that confers cell-penetrating properties and examined how the extent of this modification affected the uptake of Herceptin in human breast cancer cells, resulting in data that advances our understanding of the cell-internalising properties of these constructs.

How big an impact could your results potentially have?
The results of our study shine a light on the significant influence of a fundamental molecular design parameter – the degree of cell-penetrating peptide labelling. Notably, we found that a radiolabelled analogue of Herceptin modified with five cell-penetrating peptides had uptake in HER2-expressing cells 14.7-fold higher after 48 hours compared to an equivalent analogue with no peptide modification. The scale of this enhancement is exciting when you consider its implications for enhancing the therapeutic index of antibody-drug conjugates, as well as its potential to expand the scope of antibody-based positron emission tomography imaging agents to include disease biomarkers located in the intracellular environment.

Could you explain the motivation behind this study?
The main focus of our research is the development of radiopharmaceuticals that can be used as imaging and/or therapeutic agents for cancer. We are particularly interested in radiopharmaceuticals based on antibody-cell penetrating peptide conjugates (Ab-CPPs) and our motivation in this case was to understand the extent to which cellular internalisation of cancer target-specific Ab-CPP is affected by the degree of peptide labelling. Our group is keen to expand in this area and we felt it was crucial to get a firm handle on this important parameter.

In your opinion, what are the key design considerations for your study?
To allow us to determine the degree of peptide labelling, we decided to use a bioconjugation strategy based on strain-promoted alkyne-azide cycloaddition as this provided a convenient way to measure this parameter by depletion of the alkyne absorbance in the UV region. We also had to think carefully about how to approach the cell-based assays which were fairly complex due to the need to consider several factors, such as the specific activity of the radiolabelled Ab-CPPs, cell numbers and how these would change over the course of the experiment (and how to account for this), the sensitivity of the gamma counter, and of course, radio-protection measures at each stage etc. I must say that Toni did a fabulous job here in the planning and implementation of these experiments.

Which part of the work towards this paper proved to be most challenging?
Working with radioisotopes can be challenging as the agents we put so much effort into making are continually and irretrievably disappearing from the moment we make them! As a result, we have to plan our work very carefully, and often this involves coordinating the activities of several people!

What aspect of your work are you most excited about at the moment?
Radiochemistry and imaging at Newcastle University is thriving and enjoying a period of expansion. The imminent opening of our radiopharmaceutical GMP suite will grant us the ability to readily translate our probes into the clinic, and we have a dedicated network of academics and clinicians supporting us in this endeavour. For me, this is an incredibly exciting prospect!

What is the next step? What work is planned?
We’re taking this forward in two ways. First, we are applying this approach to antibody-drug conjugates to examine the influence of DOL upon therapeutic efficacy in target cell populations. Second, we are developing PET radioligands based on Ab-CPPs to target intracellular biomarkers that arise early in the development of pancreatic cancer to facilitate early detection. In each case, we are applying new, improved cell penetrating peptides. We are looking forward to sharing the results of these investigations soon!

 

The influence of degree of labelling upon cellular internalisation of antibody-cell penetrating peptide conjugates.

Graphical abstract: The influence of degree of labelling upon cellular internalisation of antibody-cell penetrating peptide conjugates

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RSC Advances Popular Advances – an Interview with Takashi Morii

We are very pleased to introduce Professor Takashi Morii, who is the corresponding author of the RSC Advances article, A two-step screening to optimize the signal response of an auto-fluorescent protein-based biosensor. The manuscript was well received by reviewers and was handpicked by our reviewers and handling editors to be part of our Popular Advances collection.

Professor Mori told us more about the work that went into this article and what he hopes to achieve in the future. You can explore other articles in our 2022 Popular Advances online collection here.

Meet the author:

Takashi Morii was born in 1959 in Hyogo, Japan. He studied Chemistry at Kyoto University (B. Eng., 1982, Ph.D. 1988) with Prof. T. Matsuura and Prof. I. Saito. He conducted postdoctoral research with Prof. J. K. Barton at Columbia University and California Institute of Technology. In 1992, he was appointed as an Assistant Professor at Kyoto Institute of Technology and subsequently moved to Institute for Chemical Research at Kyoto University. In 1998, he moved to Institute of Advanced Energy, Kyoto University, where he was promoted to Professor in 2005.

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest? 

Construction of an auto-fluorescent protein (AFP)-based biosensor consisting of a recognition, or a reaction, module and AFP often encounters difficulty owing to the lack of structural information for the recognition module and requirement of laborious tasks for functional optimization. This study describes a two-step screening strategy that allows facile optimization of the optical response of AFP-based biosensor for nitric oxide (NO), which is also applicable for many types of AFP-based biosensors.

How big an impact could your results potentially have? 

Our two-step, first in silico and second in vitro, screening strategy provides a convenient and high-throughput screening method for the optimization of the signal response of AFP-based biosensors. Especially, our strategy has an advantage for cases when the detailed information on the structural change of recognition module is not available. AFP-based biosensors are quite useful in visualizing the dynamics of cellular important factors because of their suitability for high spatiotemporal resolution and long-time imaging. Our strategy would accelerate the development of various types of biosensors for the factors of interest in the cell.

Could you explain the motivation behind this study?

We have previously constructed a fusion of a segment of the putative NO-sensing module of the TRPC5 channel with enhanced green fluorescent protein (EGFP) to evaluate this putative NO-induced structural change in TRPC5. While the construct successfully detected the putative structural change by the reaction with NO as a change in the fluorescence intensity ratio of EGFP, the observed response was quite weak. We considered that the TRPC5 loop-EGFP construct could be converted to a cellular NO sensor by enhancing its response through the mutation and screening. In addition, developing a general strategy to construct AFP-based biosensors that visualize various kinds of second messengers would promote further investigation of signal transduction.

In your opinion, what are the key design considerations for your study?  

An AFP-based biosensor is designed by conjugating an appropriate recognition or reaction module for a given target to an AFP transduction module. Structural changes in the recognition module induced by the recognition/reaction event are transduced to a change of fluorescence signal of AFP. To obtain usable AFP-based biosensors, many sensor candidates must be constructed and evaluated their responses, which are time consuming and required laborious tasks. We consider that a screening to select candidates showing larger structural changes at the reaction module upon the reaction based on in silico simulation in the first step would reduce these tasks. Structural change of the reaction modules of candidates are evaluated by root-mean-square-deviation (RMSD) of the coordinates for the backbone of reaction module between before and after the reaction based on in silico simulation.

Which part of the work towards this paper proved to be most challenging? 

The most challenging part of this work is whether the in silico screening evaluated by using the RMSD values could select candidates with reasonable signal responses because it is very difficult to predict the exact structural change of candidates upon the reaction in silico. Fortunately, the second in vitro screening revealed that RMSD values could successfully provide indexes for the signal response of the candidates, although large RMSD values did not always correspond to the large signal response.

What aspect of your work are you most excited about at the moment? 

It was quite exciting to find that the sensor candidates from the first in silico screening showed enhanced signals in the in vitro second screening. It was also exciting to confirm that a construct obtained from the two-step screening showed a reasonable signal response in living mammalian cells. This result demonstrated that our screening strategy can be applied to enhance the signal response sufficient for cellular applications.

What is the next step? What work is planned?

The reaction module of selected AFP-based biosensor changes its structure upon formation of a disulphide bond to emit the signal. We anticipated a certain selectivity for the disulphide bond formation by NO, but apparently the selected AFP-based biosensor showed similar response to NO and H2O2. The next step is to develop a convenient strategy to install a selectivity to NO and H2O2 on the AFP-based biosensor selected in this work.

A two-step screening to optimize the signal response of an auto-fluorescent protein-based biosensor

Shunsuke Tajima,a Eiji Nakata,a Reiko Sakaguchi,b Masayuki Saimura,a Yasuo Moric and Takashi Morii*a

RSC Adv., 2022,12, 15407-15419

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RSC Advances Popular Advances – an interview with Ali Rauf

We are very pleased to introduce Dr Ali Rauf, the corresponding author of the RSC Advances article Theoretical investigation of the optoelectronic response of highly correlated Cu3P photocatalyst. This paper became one of the newest additions to our Popular Advances collection. The Popular Advances collection is a selection of well-received RSC Advances articles, handpicked by our reviewers and handling editors.

Ali told us more about the work that went into this article and what he hopes to achieve in the future. If you would like to explore more of our Popular Advances, please find the full online collection here.

Meet the Author:

Ali Rauf presently works as Assistant Professor in the Department of Chemistry and Chemical Engineering, School of Science and Engineering, LUMS. Ali completed his Ph.D. in Chemical Engineering from Sungkyunkwan University, South Korea in 2018, and is now the PI of the Energy Materials groups at LUMS who specialize in materials design for energy environmental applications. During the initial years of Ali’s career, he has been more focused on experimental aspects of material design but over the period of time, he has realized the importance of theoretical study that actually compliments experimental results. Ali and his group have started studying various semiconductors using various DFT based approximations to find a theoretical explanation of experimental results. Ali and his group are very excited about this overlap between theoretical knowledge and experimentation, and will be employing DFT for the theoretical screening of suitable semiconductor materials for catalytic applications before the experimentation phase in any upcoming projects.

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?

The study focuses on finding the electronic and optical properties of a Cu3P semiconductor computationally using theoretical methods like Density Functional Theory (DFT). Moreover, advanced methods like the Bethe-Salpeter equation (BSE) were also used to find the optical properties comprising excitonic effects.

How big an impact could your results potentially have?

Although Cu3P has found applications in visible light photocatalysis, theoretically, its optoelectronic response had not been extensively studied. We employed advanced theories (BSE and BSE@hyhrid functional) to understand the underlying electronic structure. These properties are vital to understanding Cu3P better and fine-tuning it for green energy applications.

Could you explain the motivation behind this study?

The aim was to perform the theoretical study on Cu3P and compare the data with the experimentally obtained absorption data. We wanted to go beyond Independent Particle Approximation (IPA) and consider electron-hole interaction via BSE for the studied semiconductor. The BSE was solved not only after DFT + U, but also on top of hybrid functional (BSE@hybrid) to see the effect of the starting point in our optical results.

In your opinion, what are the key design considerations for your study.

The first thing was to select the material to probe. After the literature survey, we learned what was missing and determined our computational demand. We needed to apply several approximations in our study requiring various levels of computational resources, so the HPC cluster was used from the very start.

Which part of the work towards this paper proved to be most challenging?

1: Computational cost: When performing hybrid functional calculations, we faced memory issues. Similarly, BSE can quickly lead to such issues if we increase the convergence parameters in the BSE kernel.

2: Moreover, in selecting the Hubbard potentials (U term in DFT + U), we tried to find these parameters from the first-principle methods. However, the current theory in the QE code was not sufficient for the full-shell d-electron systems (like Cu). Therefore, we had to go back to the empirical approach in DFT + U, where we arbitrarily picked “U” values for our system.  

What aspect of your work are you most excited about at the moment?

In theory, we have seen such power to turn on/off interactions by applying approximations, when BSE (excitonic interactions turned on) performs much better than IPA (Independent Particle – without excitons). So, to get close to experimental absorption, excitonic physics is important in semiconductors (apart from low-dimensional systems).  

What is the next step? What work is planned?

We plan to form the heterostructure model of Cu3P with other suitable semiconductor photocatalysts to fine-tune the properties of the overall system or introducing the impurity to obtain something similar.

Theoretical investigation of the optoelectronic response of highly correlated Cu3P photocatalyst

Haseeb Ahmad, Ali Rauf and Shoaib Muhammad

RSC Adv., 2022, 12, 20721-20726

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RSC Advances Popular Advances – an interview with Emanuele Moioli

We are very pleased to introduce Dr Emanuele Moioli, the sole author of the RSC Advances article Linking heat and electricity supply for domestic users: an example of power-to-gas integration in a building. This paper became one of the newest additions to our Popular Advances collection. The Popular Advances Collection is a selection of well received RSC Advances articles, handpicked by our reviewers and handling editors.

Emanuele told us more about the work that went into this article and what he hopes to achieve in the future. If you would like to explore more of our Popular Advances, please find the full online collection here.

Meet the Author:

Emanuele Moioli studied chemical engineering at Politecnico di Milano and Politecnico di Torino (Italy). He then pursued a PhD focused on chemical reactor design and optimization as Marie-Curie fellow at the Friedrich-Alexander Universität Erlangen-Nürnberg (Germany), in collaboration with the Swiss multinational Lonza. After graduation, he moved to EPFL (Switzerland) for a postdoc focused on the development of new catalysts and reactors for the CO2 methanation reaction. In 2020 he started working as scientist at the Paul Scherrer Institute (Switzerland) where he expanded his interest in the field of CO2 methanation, including the research aspects considering the integration of energy storage technologies in the energy system.

 

 

  1. Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?

The focus of the research is a feasibility assessment of micro-scale power-to-gas systems to be applied in residential buildings. These systems link electricity to the gas grid, increasing the energy efficiency of the house.

 

  1. How big an impact could your results potentially have?

These results could be directly applied in the realisation of such systems, generating a disruptive change in the way electricity and gas supply are guaranteed in residential buildings. This can significantly increase the renewable energy production in micro-scale applications.

 

  1. Could you explain the motivation behind this study?

The motivation behind the study consists in finding the key points to link electricity and gas grids, increasing energy storage potential and the penetration of renewable energy.

 

  1. In your opinion, what are the key design considerations for your study?

The key design consideration of the study is the possibility of linking electricity and heat supply in the system. While standard power-to-gas systems suffer from low efficiency, this study shows that the self consumption of waste heat from the reaction is beneficial to decrease the global energy demand.

 

  1. Which part of the work towards this paper proved to be most challenging?

The most challenging part of the study is the collection of reliable data, which can be used for the system design. To overcome this limitation, the study was based on field observations, linking weather conditions and electricity, heat demand and availability.

 

  1. What aspect of your work are you most excited about at the moment?

I am most excited at the fact that this study shows how close we are from the application of power-to-gas in a wide range of specific cases!

 

  1. What is the next step? What work is planned

The next step is the implementation of the results in the case investigated. We are currently working with an industrial partner to make this demonstration possible.

 

Linking heat and electricity supply for domestic users: an example of power-to-gas integration in a building

Emanuele Moioli*

RSC Adv., 2022,12, 10355-10365    DOI:10.1039/D2RA00951J

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RSC Advances Popular Advances – an interview with Dr Nicholle Bell

We are very pleased to introduce Dr Nicholle Bell, the corresponding author of the RSC Advances article 19F-centred NMR analysis of mono-fluorinated compounds. This paper became one of the newest additions to our Popular Advances collection. The Popular Advances Collection is a selection of well received RSC Advances articles, handpicked by our reviewers and handling editors.

Nicholle told us more about the work that went into this article and what she hopes to achieve in the future. You can find out more about the authors and their article below. If you would like to explore more of our Popular Advances, please find the full online collection here.

Meet the Author:

Nicholle Bell is an environmental chemist whose research involves the design and application of state-of-the-art analytical methods for unravelling the composition of complex mixtures. She completed her PhD in 2015 where she designed 3D and 4D NMR experiments for identification of molecules within Earth’s most complex mixture: soil organic matter. In 2016, she was awarded a 3 year NERC Soil Security Fellowship at the University of Edinburgh to develop new NMR and FT-ICR-MS methods for examination of the organic matter within peat soils. In 2017, she was award the RSC Joseph Black Medal for “innovative developments in the teaching and practice of spectroscopy”. She is currently a NERC Independent Research Fellow combining molecular, microbial and enzymatic methods to examine the relationships between the drivers of carbon cycling in peatlands across the UK, Canada and Sweden.

 

 

  1. Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?

19F-centred Nuclear Magnetic Resonance (NMR) is a spectroscopic methodology that allows efficient structure elucidation of fluorine-containing molecules in complex mixtures.

 

  1. How big an impact could your results potentially have?

The analysis of fluorinated molecules is required in many scientific fields. Incorporation of 19F into small organic molecules improves their biological properties making them an important target for the pharmaceutical and agrochemical industries. Organic chemists chose to tag their molecules with 19F to allow them to study reaction mechanisms and kinetics. A similar approach can be used to characterise unknown molecules in complex environmental mixtures. To support all these efforts, efficient analytical methodology for the characterisation of fluorinated molecules, either as pure species or in mixtures, is required and this is where our methodology can help.

 

  1. Could you explain the motivation behind this study?

I am an environmental chemist fascinated by the complexity of environmental mixtures. Part of my research portfolio is the development of methodologies that will enable structure elucidation of small molecules found in our soils and waters. We are surrounded by these mixtures and yet do not understand their composition and hence find it difficult to explain their properties and functions. In addition, many manmade fluorinated molecules have become part of our modern life with approximately 25% and 50% of pharmaceuticals and agrochemicals, respectively, containing fluorine. It is satisfying to realise that our methodology can be used in a number of research fields.

 

  1. In your opinion, what are the key design considerations for your study?

NMR is one of the most powerful analytical techniques for structure determination of molecules. It is an indirect method, which gathers and interprets a plethora of molecular parameters to arrive at the proposed structure, a process akin to putting together pieces of a puzzle. Our 19F-centred NMR approach utilises the substantial sensitivity of 19F and it’s far reaching couplings with 1H and 13C to obtain 1H, 13C and 19F chemical shifts, values of JHF, JHH, and JFC coupling constants and 13C induced 19F isotopic shifts. The obtained data constitute a rich source of information that enables structure elucidation of fluorinated structures. An important advantage of 19F over other nuclei is the lack of background signals due to the absence of fluorinated endogenous compounds, making it possible to apply our methodology to complex mixtures without the need to separate individual compounds.

 

  1. Which part of the work towards this paper proved to be most challenging?

Today’s NMR spectroscopy has at its disposal in impressive set of building blocks, which when put together produce, new, ever more sensitive and efficient NMR experiments. A lot of time is spent putting these bocks together and refining them in order to produce generally applicable, state of the art NMR experiments. This could be a challenge, but also great fun.

 

  1. What aspect of your work are you most excited about at the moment?

The potential of our approach to identify molecules found in environment. To understand their transformations and roles they play in our ecosystems, including their effects on human health or ability to enable carbon storage.

 

  1. What is the next step? What work is planned?

The focus now is on applying our methodology to study environmental samples. We are testing numerous existing fluorination methodologies to introduce fluorine into complex mixtures of natural organic matter. Once incorporated we are using fluorine as a molecular spy to report on its chemical environment to help aid structure determination of organic compounds.

 

19F-centred NMR analysis of mono-fluorinated compounds

Alan J. R. Smith, Richard York, Dušan Uhrín and Nicholle G. A. Bell *

RSC Adv., 2022,12, 10062-10070 DOI: 10.1039/D1RA08046F

 

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RSC Advances Popular Advances – an Interview with Ponnadurai Ramasami

We are very pleased to introduce Professor Ponnadurai Ramasami, who is joint corresponding author on the paper, Theoretical study of a derivative of chlorophosphine with aliphatic and aromatic Grignard reagents: SN2@P or the novel SN2@Cl followed by SN2@C?. The manuscript was well received by reviewers and was handpicked by our reviewers and handling editors to be part of our Popular Advances collection.  Ponnadurai told us more about the work that went into this article and what he hopes to achieve in the future. You can find out more about the authors and their article below. To view our other Popular Advances, please explore our collection here.

 

Professor Ponnadurai Ramasami, CSci, CChem, FRSC, FICCE, MMast, received his PhD in Physical Chemistry and became full Professor in 2013. He leads the Computational Chemistry Group, Department of Chemistry, Faculty of Science at the University of Mauritius. The research group focuses on the use of computational methods to solve chemistry and interdisciplinary problems. The group is particularly interested in collaborating with experimentalists, and they use computational methods to complement experimental research. He has already published 260 research papers in peer-reviewed journals and he has edited several books. He is the chairman of the annual Virtual Conference on Chemistry and its Applications.

 

 

 

 

 

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?

The focus of the article is the computational investigation of SN2 reactions in organic molecules which contain both phosphorus and chlorine atoms.

The SN2 reaction mechanism was discovered in the 1930’s by scientists Hughes and Ingold, and since then has been used in a number of syntheses; however, it is still of current interest as new aspects of this mechanism, at the molecular level, are still being discovered. These aspects include new sites of nucleophilic attack which are not immediately chemically intuitive.

How big an impact could your results potentially have?

In textbooks, SN2 reactions are defined in a firm way, often taking the example of SN2 at the carbon atom, detailing hill-shaped potential energy surfaces and nucleophilic attack at one specific atom centre. However, our research indicates that these well-established facts may change. Potential energy surfaces may take the shape of single, double or triple wells or a combination of hill and well shapes. The most preferred site of nucleophilic attack may change according to what neighbouring groups are present in the molecule of interest. It is important to include and try to explain these differences in chemistry textbooks.

Could you explain the motivation behind this study?

The Computational Chemistry Group of the University of Mauritius (CCUoM) was set up in 2003 in the Department of Chemistry. Our interest has always been on the investigation of different aspects of reaction mechanisms. We have a programme to study SN2 reaction mechanisms, which resulted in two PhD graduates and several publications. We started by studying the effect of different nucleophiles. Another part of the programme involved studying SN2 reactions at different atoms within one molecule. This started in 2017, when we came across one experimental study which involved SN2 at the phosphorus atom. We tried to explain the results of this experimental study using computational methods, which led us to discover SN2 at the chlorine atom.

In your opinion, what are the key design considerations for your study?

For SN2 reactions, the key design considerations involve the reactive atom centres, neighbouring groups, the solvent and the nucleophiles. These may be used to tune reactions to design molecules of interest.

Which part of the work towards this paper proved to be most challenging?

Working with bulky molecules was the most challenging part. Computations involving bulky molecules are demanding in terms of computational cost. It is often challenging to strike the right balance between computational cost and accuracy of results.

What aspect of your work are you most excited about at the moment?

When this research project started, it was about SN2 reactions at the phosphorus atom but along the research journey, we stumbled on the SN2 at the chlorine atom, which offers a new world of possibilities to investigate. The possibilities are what we are most excited about.

What is the next step? What work is planned?

Our next projects will involve changing key factors in the SN2 reaction mechanism involving the chlorine atom and determining the effect. We are considering changing the nucleophiles which we investigated, modifying the solvent system, and changing neighbouring groups. We are also considering investigating SN2 reactions at other reactive atoms, such as bromine and iodine.

 

Theoretical study of a derivative of chlorophosphine with aliphatic and aromatic Grignard reagents: SN2@P or the novel SN2@Cl followed by SN2@C?

Nandini Savoo,a   Lydia Rhyman*ab  and  Ponnadurai Ramasami*ab

 

 

 

 

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