Perspectives:

Single molecule recordings of lysozyme activity
Yongki Choi, Gregory A. Weiss and Philip G. Collins
DOI: 10.1039/C3CP51356D

Modern surface plasmon resonance for bioanalytics and biophysics
Maxime Couture, Sandy Shuo Zhao and Jean-Francois Masson
DOI: 10.1039/C3CP50281C

Original research:

Effect of bulky substituents on the self-assembly and mixing behavior of arylene ethynylene macrocycles at the solid/liquid interface
Lirong Xu, Liu Yang, Lili Cao, Tian Li, Shusen Chen, Dahui Zhao, Shengbin Lei and Jun Ma
DOI: 10.1039/C3CP51413G

Penicillin’s catalytic mechanism revealed by inelastic neutrons and quantum chemical theory
Zoltán Mucsi, Gregory A. Chass, Péter Ábrányi-Balogh, Balázs Jójárt, De-Cai Fang, Annibal J. Ramirez-Cuesta, Béla Viskolcz and Imre G. Csizmadia
DOI: 10.1039/C3CP50868D

Rechargeability of Li–air cathodes pre-filled with discharge products using an ether-based electrolyte solution: implications for cycle-life of Li–air cells
Stefano Meini, Nikolaos Tsiouvaras, K. Uta Schwenke, Michele Piana, Hans Beyer, Lukas Lange and Hubert A. Gasteiger
DOI: 10.1039/C3CP51112J

                  

As far as I am aware, that is the holy grail of theoretical rare gas chemistry, as there is still very little experimental data on molecules of this kind. The group’s calculations were rigorous, comparing a variety of high-level computational methods and finding good agreement between them. They predicted the strength of the bonds to be significant, and examined the most likely unimolecular dissociation pathways and found sizable barriers to each of them for this class of molecule. All this adds up to a real possibility for generating some new, experimental rare gas data.

So what are these fantastic new molecules? They take the general form F–RG–BNR, where RG can be Argon, Krypton or Xenon, and R can be quite a variety of small groups. Interestingly, they found that the stability of the molecule was largely unaffected by the identity of the R group, indicating that it may be possible to study even more of them than were covered in this investigation.

All we need now is for somebody to work out how to synthesise these molecules in a spectroscopically useful environment, and perform the experiments to confirm the theoretical predictions. Experimental spectroscopists, consider the challenge issued!

By Victoria Wilton

Read the full details of this PCCP article:

Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH₃, CCH, CHCH₂, F, and OH)
Jien-Lian Chen, Chang-Yu Yang, Hsiao-Jing Lin and Wei-Ping Hu
Phys. Chem. Chem. Phys., 2013, 15, 9701-9709
DOI: 10.1039/C3CP50447F

                  

Nomination submission deadline: 1st of October 2013

Deutsche Bunsen-Gesellschaft für Physikalische Chemie seeks nominations of candidates for the Nernst-Haber-Bodenstein Prize 2014, which is dedicated to the memory of Max Bodenstein, Fritz Haber and Walther Nernst. The prize will be awarded at the opening ceremony of the 113th General Assembly of the German Bunsen-Society for Physical Chemistry on Thursday, 29th of May 2014 in Hamburg, Germany.

The prize will be awarded to a distinguished junior scientist (of up to 40 years of age) for outstanding scientific achievements in the physical chemistry. Suitable candidates of international visibility in their research field will be evaluated by a high level expert selection panel with respect to the scientific quality, originality and independence of their research. Candidates should come from a German-speaking region of Europe or work there at the time of their nomination.

Nominations from established scientists in the area of physical chemistry should include a short CV of the candidate, an overview of the candidate’s scientific achievements, a list of the candidate’s publications, and a supporting statement.

Nominations should be submitted by 1st of October 2013 to:

Deutsche Bunsen Gesellschaft
für Physikalische Chemie e.V.
Erika Wöhler
Theodor-Heuss-Allee 25
60486 Frankfurt am Main
Germany

                  

Read our blog about the article here…

Read the Communication today:

Integrated microfluidic test-bed for energy conversion devices
Miguel A. Modestino, Camilo A. Diaz-Botia, Sophia Haussener, Rafael Gomez-Sjoberg, Joel W. Ager and Rachel A. Segalman
DOI: 10.1039/C3CP51302E

                  

Elangannam Arunan and Devendra Mani of the Indian Institute of Science have investigated an interesting C···Y bond, a “carbon bond”, which occurs when one of the hydrogen atoms of methane is replaced by an electron withdrawing group.

Weak interactions are very important in molecules of life, such as water and DNA, in supramolecular chemistry and in crystal design and engineering. Traditionally, these interactions were classified as hydrogen bonding and van der Waals interactions, but in recent decades, other weak interactions, such as halogen bonds, chalcogen bonds and pnicogen bonds, have been investigated and classified. An interesting question is whether carbon atoms can also play a role in weak interactions, in addition to the more electronegative elements known to take part.

When one of the hydrogen atoms in methane is replaced with an electron withdrawing group, such as -OH or –F, the CH₃ tetrahedral face becomes a positive centre. Using NBO analysis and vibrational frequency data, Arunan and Mani showed that this positive centre could accept electron density from atoms like O in water, giving rise to a novel C···Y bond, which could be called a carbon bond.

Arunan says that given the abundance of alkyl groups in biological systems, such carbon bonding interactions could play a significant role in biology, which has yet to be recognised. “Hydrogen bonds are just sufficiently strong and can be broken and made under ambient conditions, helping life.  Carbon bonds are weak, and if they were not much of what we know about life could not be.”

For more details, read their article:

The X-C•••Y (X=O/F, Y=O/S/F/Cl/Br/N/P) ‘carbon bond’ and hydrophobic interactions
Devendra Mani and E Arunan
DOI: 10.1039/C3CP51658J

                  

Here are some snaps from the poster prize award ceremony…

M. Jahn, P. Meier, B. R. Brückner, P. Kraus, J. Zischang, J. Urbanek, J. Mitschker, M. Höltig

PCCP is co-owned by 18 national Societies including the Deutsche Bunsen-Gesellschaft für Physikalische Chemie (DBG). Every time a paper by an author based in Germany is published in PCCP, the DBG receives a financial royalty from the journal. We are proud of PCCP’s strong and historic links with German research.

PCCP has just published a great themed issue, “Theory meets Spectroscopy”  to accompany this year’s Bunsentagung – take a look at the issue today.

                  

Modeling catalytic promiscuity in the alkaline phosphatase superfamily
Fernanda Duarte, Beat Anton Amrein and Shina Caroline Lynn Kamerlin
DOI: 10.1039/C3CP51179K

Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations
Stefania Abbruzzetti, Francesca Spyrakis, Axel Bidon-Chanal, F. Javier Luque and Cristiano Viappiani
DOI: 10.1039/C3CP51149A

SFG analysis of surface bound proteins: a route towards structure determination
Tobias Weidner and David G. Castner
DOI: 10.1039/C3CP50880C

Original Research:

Extending the distance range accessed with continuous wave EPR with Gd3+ spin probes at high magnetic fields
Devin T. Edwards, Zhidong Ma, Thomas J. Meade, Daniella Goldfarb, Songi Han and Mark S. Sherwin
DOI: 10.1039/C3CP43787F

Highly soluble energy relay dyes for dye-sensitized solar cells
George Y. Margulis, Bogyu Lim, Brian E. Hardin, Eva L. Unger, Jun-Ho Yum, Johann M. Feckl, Dina Fattakhova-Rohlfing, Thomas Bein, Michael Grätzel, Alan Sellinger and Michael D. McGehee
DOI: 10.1039/C3CP51018B

Time-resolved photoelectron spectroscopy of adenine and adenosine in aqueous solution
Franziska Buchner, Hans-Hermann Ritze, Jan Lahl and Andrea Lübcke
DOI: 10.1039/C3CP51057C

Ionothermal synthesis of mesoporous SnO2 nanomaterials and their gas sensitivity depending on the reducing ability of toxic gases
Wei Guo, Xiaochuan Duan, Yan Shen, Kezhen Qi, Caiying Wei and Wenjun Zheng
DOI: 10.1039/C3CP51663F

                  

PCCP Deputy Chair David Nesbitt has been elected as a 2013 member of theAmerican Academy of Arts and Sciences.

He joins some of the world’s most accomplished leaders from academia, business, public affairs, the humanities, and the arts, including JILA Fellows Carl Lineberger, Eric Cornell, Margaret Murnane, and Deborah Jin, Fellow emeritus Carl Wieman, and such luminaries as George Washington, Benjamin Franklin, Daniel Webster, Ralph Waldo Emerson, Albert Einstein, and Winston Churchill.

David Nesbitt is know for his research in the areas of laser spectroscopy, dynamics and kinetics of fundamental molecular, bio-molecular, and nanoparticle systems.

Check out Prof. Nesbitt’s very recently published article in PCCP:

Multiphoton photoelectron emission microscopy of single Au nanorods: combined experimental and theoretical study of rod morphology and dielectric environment on localized surface plasmon resonances
Andrej Grubisic, Volker Schweikhard, Thomas A. Baker and David J. Nesbitt
DOI: 10.1039/C3CP44385J

                  

The “New Frontiers of Hydrocarbons” award in the Downstream category has been assigned to Rajamani Krishna, a professor at Amsterdam University’s Van’t Hoff Institute for Molecular Sciences.

Professor Krishna’s research improves the processes of gas-purification and separation through the understanding of fundamental physical and chemical phenomena at molecular and microscopic level.

Take a look at Prof. Krishna’s recent Perspective article in PCCP:

Influence of adsorption thermodynamics on guest diffusivities in nanoporous crystalline materials
Rajamani Krishna and Jasper M. van Baten
DOI: 10.1039/C3CP50449B

Some of his recent excellent articles and reviews across RSC journals include:

In silico screening of metal–organic frameworks in separation applications
Rajamani Krishna and Jasper M. van Baten
Phys. Chem. Chem. Phys., 2011,13, 10593-10616
DOI: 10.1039/C1CP20282K, Perspective

Metal–organic frameworks with potential for energy-efficient adsorptive separation of light hydrocarbons
Yabing He, Rajamani Krishna and Banglin Chen
Energy Environ. Sci., 2012,5, 9107-9120
DOI: 10.1039/C2EE22858K, Paper

Diffusion in porous crystalline materials
Rajamani Krishna
Chem. Soc. Rev., 2012,41, 3099-3118
DOI: 10.1039/C2CS15284C, Tutorial Review

Entropy effects during sorption of alkanes in zeolites
Rajamani Krishna, Berend Smit and Sofia Calero
Chem. Soc. Rev., 2002,31, 185-194
DOI: 10.1039/B101267N, Review Article

                  

Charge trapping in TiO2 polymorphs as seen by Electron Paramagnetic Resonance spectroscopy
Mario Chiesa, Maria Cristina Paganini, Stefano Livraghi and Elio Giamello
DOI: 10.1039/C3CP50658D

(Sub-)femtosecond control of molecular reactions via tailoring the electric field of light
Matthias F. Kling, Philipp von den Hoff, Irina Znakovskaya and Regina de Vivie-Riedle
DOI: 10.1039/C3CP50591J

Original research articles:

Origin of enhanced photocatalytic activity and photoconduction in high aspect ratio ZnO nanorods
A. Leelavathi, Giridhar Madras and N. Ravishankar
DOI: 10.1039/C3CP51058A

Excited state localisation cascades in inorganic semiconductor nanoparticles
Martijn A. Zwijnenburg
DOI: 10.1039/C3CP50800E