Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements

Chemistry : a European Journal
Wei HuangJun Li

Abstract

The geometric and electronic ground-state structures of 30 isomers of six MS4 molecules (M=Group 8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density functional theory and correlated wavefunction approaches. The MS4 species were compared to analogous MO4 species recently investigated (W. Huang, W.-H. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2016, 55, 4616). A metal oxidation state (MOS) with a high value of eight appeared in the low-spin singlet Td geometric species (Os,Hs)S4 and (Ru,Os,Hs)O4 , whereas a low MOS of two appeared in the high-spin septet D2d species Fe(S2 )2 and (slightly excited) metastable Fe(O2 )2 . The ground states of all other molecules had intermediate MOS values, with S2- , S22- , S21- (and O2- , O1- , O22- , O21- ) ligands bonded by ionic, covalent, and correlative contributions. The known tendencies toward lower MOS on going from oxides to sulfides, from Hs to Os to Ru, and from Pu to Sm, and the specific behavior of Fe, were found to arise from the different atomic orbital energies and radii of the (n-1)p core and (n-1)d and (n-2)f valence shells of the metal atoms in row n of the periodic table. The comparative results of the electronic and geometric structures of t...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 12, 2000·Chemistry : a European Journal·H Grutzmacher, T F Fassler
Aug 23, 2002·Nature·Ch E DüllmannP M Zielinski
May 22, 2003·Journal of Computational Chemistry·E Van Lenthe, E J Baerends
Mar 12, 2004·Annual Review of Physical Chemistry·M W Schmidt, M S Gordon
Apr 7, 2007·The Journal of Chemical Physics·Kirk A PetersonHermann Stoll
Nov 21, 2007·Proceedings of the National Academy of Sciences of the United States of America·Jonathan T LyonJun Li
Apr 1, 2009·The Journal of Physical Chemistry. a·Binyong LiangLester Andrews
May 2, 2009·The Journal of Chemical Physics·Detlev FiggenHermann Stoll
Aug 15, 2012·Metabolism: Clinical and Experimental·Monica C KlempelKrista A Varady
Mar 22, 2013·The Journal of Physical Chemistry. a·Van Tan Tran, Marc F A Hendrickx
Apr 20, 2013·Physical Chemistry Chemical Physics : PCCP·Wei XuShu-Guang Wang
Oct 15, 2013·Angewandte Chemie·W H Eugen Schwarz
Mar 11, 2015·Angewandte Chemie·Pavel Karen
Mar 5, 2016·Journal of Chemical Theory and Computation·Wei HuangJun Li
Feb 6, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Jian-Biao LiuJun Li

❮ Previous
Next ❯

Citations

Jan 26, 2021·Frontiers in Chemistry·Changsu CaoJun Li
Feb 20, 2018·Inorganic Chemistry·Shu-Xian HuJun Li

❮ 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.