Activation of CS2 and CS by ML3 complexes

Journal of the American Chemical Society
Alireza AriafardBrian F Yates

Abstract

The aim of this study was to determine the best neutral ML3 metal complexes for activating and cleaving the multiple bonds in CS2 and CS. Current experimental results show that, so far, only one bond in CS2 can be cleaved, and that CS can be activated but the bond is not broken. In the work described in this paper, density functional theory calculations have been used to evaluate the effectiveness of different ML3 complexes to activate the C-S bonds in CS2 and CS, with M = Mo, Re, W, and Ta and L = NH2. These calculations show that the combination of Re and Ta in the L3Re/CS2/TaL3 complex would be the most promising system for the cleavage of both C-S bonds of CS2. The reaction to cleave both C-S bonds is predicted to be exothermic by about 700 kJ mol(-1) and to proceed in an almost barrierless fashion. In addition, we are able to rationalize why the breaking of the C-S bond in CS has not been observed experimentally with M = Mo: this reaction is strongly endothermic. There is a subtle interplay between charge transfer and pi back-donation, and it appears that the Mo-C and Mo-S bonds are not strong enough to compensate for the breaking of the C-S bond. Our results suggest that, instead, CS could be cleaved with ReL3 or, even be...Continue Reading

References

Jul 27, 2001·Journal of the American Chemical Society·J P CherryS P Nolan
Oct 7, 2003·Faraday Discussions·Gemma ChristianRobert Stranger
Aug 11, 2004·Dalton Transactions : an International Journal of Inorganic Chemistry·Gemma Christian, Robert Stranger
Sep 18, 2004·Angewandte Chemie·Sandro Gambarotta, Jennifer Scott
Feb 24, 2005·Dalton Transactions : an International Journal of Inorganic Chemistry·Gemma ChristianDavid C Graham
Aug 15, 2006·Inorganic Chemistry·Gemma J ChristianBrian F Yates
Jan 18, 2007·Chemistry : a European Journal·Raquel Cortés-GilJosé M González-Calbet
May 12, 1995·Science·C E Laplaza, C C Cummins
Apr 17, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Gemma ChristianChristopher C Cummins
Jun 3, 2008·Chemistry : a European Journal·Alireza AriafardBrian F Yates

❮ Previous
Next ❯

Citations

Mar 15, 2011·Inorganic Chemistry·Tsun-Ren ChenJhy-Der Chen
May 8, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Nigel J BrookesBrian F Yates
Oct 21, 2010·Chemical Communications : Chem Comm·Joachim BallmannMichael D Fryzuk
Apr 15, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Nigel J BrookesBrian F Yates
Jun 15, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Germán CavigliassoBrian F Yates
Sep 29, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·R TerrettB F Yates
Feb 11, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·G CavigliassoB F Yates
Nov 18, 2015·Inorganic Chemistry·Diane A DickieRichard A Kemp
Mar 15, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Jianquan HongLixin Zhang
Aug 20, 2015·Chemical Communications : Chem Comm·Sabrina I KalläneReik Laubenstein
Jan 29, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Germán CavigliassoBrian F Yates
Oct 3, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Germán CavigliassoBrian F Yates
Oct 20, 2012·Chemical Society Reviews·Liandi WangZhengkun Yu
Nov 13, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Miranda F ShawBrian F Yates
May 28, 2020·Chemical Society Reviews·Jiang LouZhengkun Yu
Feb 1, 2019·Scientific Reports·Praveen Kumar, Meitram Niraj Luwang
Feb 12, 2013·Chemical Communications : Chem Comm·Yao-Cheng Shi, Fei Gu
Mar 1, 2012·Chemistry : a European Journal·Zhe LiYao Fu
Jun 12, 2010·Chemistry : a European Journal·Nigel J BrookesBrian F Yates
Jan 13, 2011·Journal of the American Chemical Society·Manab SharmaMoris S Eisen

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.