Archive for the ‘Hot Articles’ Category

Hot Article: Using DFT to understand the heme active site of P450

Frank Neese (Max Planck) and Serena DeBeer (Cornell University), predict iron K-edge XAS pre-edge features for iron complexes using time-dependent density functional theory in this Dalton Transactions Hot article.

This work is building on the teams earlier investigations into ferrous and ferric complexes. The group will use their improved understanding of high valent iron intermediates to explain more about the behaviour of metalloproteins, and in this case they look at the heme active site of P450.

This paper is part of a themed issue guest edited by Stuart MacGregor (Heriot-Watt) on Computational Chemistry of Molecular Inorganic Systems that will be published online in the next few weeks. Make sure you hear about it by signing up to the Dalton Transactions table of contents e-alerts.

Read the full article for FREE  until 8th November to find out more about the use of X-ray absorption spectroscopy to understand metalloproteins…

Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory
P. Chandrasekaran, S. Chantal E. Stieber, Terrence J. Collins, Lawrence Que, Jr., Frank Neese and Serena DeBeer
Dalton Trans., 2011, DOI: 10.1039/C1DT11331C

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HOT Article: A new structural type in Mn chemistry

In this HOT article, Constantinos J. Milios and co-workers describe the synthesis, crystal structures and magnetic properties of (a hexanuclear and an octanuclear) manganese(III) complexes based on a new oxime ligand, 2-dihydroxy-2-phenylacetamidine.  This is the first time that this ligand has been  used for the synthesis of polynuclear complexes of any transition metal ion. Even though the hexanuclear complex resembles the previously reported [Mn6] clusters with salicyl-based oximes, the octanuclear complex presents a new structural type in Mn chemistry. Both complexes display moderate spin ground states (S = 3). The authors believe this new ligand is a promising candidate for a new extended family of manganese complexes with interesting magnetic properties and as impressive structures as its parent salicyl- or pyridyl-based oxime ligands.

Read more about this new ligand and potential magnetic properties for FREE until 25 th October at:

A new oxime ligand in manganese chemistry: a [Mn8] and a [Mn6] cage from the use of 2-dihydroxy-2-phenylacetamidine
Andreas G. Flamourakis, Demetrios Tzimopoulos, Milosz Siczek, Tadeusz Lis, James R. O’Brien, Pericles D. Akrivos and Constantinos J. Milios
Dalton Trans., 2011, Advance Article
DOI: 10.1039/C1DT11455G

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Hot Article: Organoruthenium anti-cancer complexes

Peter Sadler from Warwick University, and collaborators at the Chinese Academy of Sciences have developed a ruthenium arene anticancer complex that inhibits the action of protein tyrosine phosphatase 1B, which regulates insulin levels.

In this Dalton Transactions Hot article the team investigate how the complex interacts with the active site of PTP1B by using a similiar shaped molecule as a model. Their compound was found to have an IC50 of 19 μM.

Read the full article for FREE until 2nd November to find out more about how this anticancer compound works…

Reactions of an organoruthenium anticancer complex with 2-mercaptobenzanilide—a model for the active-site cysteine of protein tyrosine phosphatase 1B
Yumiao Han, Qun Luo, Xiang Hao, Xianchan Li, Fuyi Wang, Wenbing Hu, Kui Wu, Shuang Lü and Peter J. Sadler
Dalton Trans., 2011, DOI: 10.1039/C1DT11189B

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Unusual structure is ‘silver’ lining in Ag study

A team of scientists from Poland have been playing around with silver-pyrazine complexes and made an unusual crystal structure of a Ag(I) by–product in the process. Piotr J. Leszczyński, Wojciech Grochala and colleagues from Warsaw studied the decomposition of di(pyrazine)silver(II) peroxydisulfate under various heat and chemical processes.

Much work has been carried out on the copper analogue before this but only now is the silver version really being looked at. Read more in this recent Hot Article – FREE to read until the end of October:

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Thermal and chemical decomposition of di(pyrazine)silver(II) peroxydisulfate and unusual crystal structure of a Ag(I) by-product
Piotr J. Leszczyński, Armand Budzianowski, Łukasz Dobrzycki, Michał K. Cyrański, Mariana Derzsi and Wojciech Grochala
Dalton Trans., 2011, DOI: 10.1039/C1DT10744E

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HOT Article: Accidentally on purpose, a relatively simple model to study magneto-structural relationships in complex Mn clusters

In this HOT Article, the serendipitous self-assembly of the complex [MnIII2ZnII2(Ph-sao)2(Ph-saoH)4(hmp)2], whose magnetic core consists solely of two symmetry equivalent Mn(III) ions linked by two symmetry equivalent –N–O– moieties, provided Brechin and co-workers with a relatively simple model complex with which to study the magneto-structural relationships in more complicated polynuclear oxime-bridged Mn(III) cluster compounds.

Read more for FREE until 21st September at:

Accidentally on purpose: construction of a ferromagnetic, oxime-based [MnIII2] dimer
Ross Inglis, Edel Houton, Junjie Liu, Alessandro Prescimone, Joan Cano, Stergios Piligkos, Stephen Hill, Leigh F. Jones and Euan K. Brechin
Dalton Trans., 2011, Advance Article
DOI: 10.1039/C1DT11118C
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HOT Article: Coordination scales

In this HOT article, Díaz-Torres and Alvarez have developed a scale which attempts to quantify the weakly coordinating character of a variety of solvents and anions towards a transition metal or a lanthanide.  This was made possible by analyzing crystal structures for the presence of coordinated and uncoordinated groups (solvents or anions) in the presence of a transition metal or a lanthanide and extracting from this coordinating ability indices. These indices should prove very useful in providing general trends  allowing comparison between different solvents or anions and should be very useful for the broad organometallic community.

Read more for FREE until 11th October about this elegant solution:

Coordinating ability of anions and solvents towards transition metals and lanthanides
Raúl Díaz-Torres and Santiago Alvarez
Dalton Trans., 2011, Advance Article
DOI: 10.1039/C1DT11000D

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HOT Article: 1-borabenzonitrile

In this HOT article, Cade and Hill describe the synthesis of a salt of the 1-borabenzonitrile anion as its tetrabutylammonium salt and a preliminary exploration of its coordination chemistry in which it behaves as neither a conventional nitrile nor an isonitrile. The authors present computational, spectroscopic and crystallographic evidence for the heterocycle and a ruthenium complex containing the anion as an “arene” ligand.

Read more for FREE until the 4th October at:
1-Borabenzonitrile (B-cyanoboratabenzene)
Ian A. Cade and Anthony F. Hill
Dalton Trans., 2011, Advance Article
DOI: 10.1039/C1DT10849B

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Hot Article: Understanding [4C+3C] cycloaddition

A group of Spanish scientists have investigated the intramolecular [4C+3C] cycloaddition reaction of allenedienes in this Dalton Transactions Hot article.

The researchers from Universidad de Santiago de Compostela and CSIC used density functional theory to look at the mechanism of the reaction when catalysed by PtCl2 and Au(I). They had a range of questions they wanted to answer, including ‘do the allene substituents affect the reaction mechanism? Are the PtCl2 and Au(I)-catalyzed processes exhibiting a similar profile? Why do some substrate/catalyst combinations give rise to [4 + 2] instead of [4 + 3] cycloadducts?’

Read the full article for FREE to find out what they discovered…

Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(I) complexes
Sergi Montserrat, Isaac Alonso, Fernando López, José L. Mascareñas, Agustí Lledós and Gregori Ujaque
Dalton Trans., 2011, DOI: 10.1039/C1DT11061F

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Hot Article: Playing with the “P” in FLPs

Frustrated Lewis PairsFrustrated Lewis Pairs (FLPs) are usually a combination of a sterically hindered Lewis base (often phosphines or amines) and a sterically bulky Lewis acid (traditionally a bulky borane). The resulting ‘frustrated’ molecules are fantastically reactive – capable of cleaving dihydrogen, activating alkynes, boranes, olefins and even ring-opening THF and ethers. In their recent Dalton Trans. Hot Article, Doug Stephan and team play around with the Lewis acid element of this handy family and in the process they extend the activity of FLPs even further. Read more for free by clicking on the title of the article below and downloading the paper:

Chloro- and phenoxy-phosphines in frustrated Lewis pair additions to alkynes
Christopher B. Caputo, Stephen J. Geier, Eva Y. Ouyang, Christoph Kreitner and Douglas W. Stephan
Dalton Trans., 2011, DOI: 10.1039/C1DT11196E

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Hot Article: Nickel(II) carboxylate chemistry

Researchers from the University of Barcelona make discrete polynuclear metal complexes containing nickel in this Dalton Transactions Hot article.

Albert Escuer and colleagues are working on improving the understanding of nickel/pyridyloximato chemistry, as they are interested in the paramagnetic properties of these compounds, which may make them useful in molecular spintronics and quantum computers.

Read the full article for FREE to find out more…

Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(II) carboxylate chemistry: synthetic, structural and magnetic properties of penta and hexanuclear complexes
Albert Escuer, Gina Vlahopoulou and Franz A. Mautner
Dalton Trans., 2011, DOI: 10.1039/C1DT10657K

Find out more about the research in Albert Escuer’s group by visiting his website.

Keep up to date with the latest news and research in inorganic chemistry: sign up to the Dalton Transactions e-alert, follow us on Twitter, and get the RSS feed.

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