Molecular and electronic structures of oxo-bis(benzene-1,2-dithiolato)chromate(V) monoanions. A combined experimental and density functional study

Inorganic Chemistry
Ruta R KapreKarl Wieghardt

Abstract

Two oxo-bis(benzene-1,2-dithiolato)chromate(V) complexes, namely, [CrO(L(Bu))2]1- and [CrO(L(Me))2]1-, have been synthesized and studied by UV-vis, EPR, magnetic circular dichroism (MCD), and X-ray absorption spectroscopy and by X-ray crystallography; their electro- and magnetochemistries are reported. H2L(Bu) represents the pro-ligand 3,5-di-tert-butylbenzene-1,2-dithiol, and H2L(Me) is the corresponding 4-methyl-benzene-1,2-dithiol. A structural feature of interest for both the complexes is the folding of the dithiolate ligands about the S-S vector providing Cs symmetry to the complexes. Geometry optimizations using all-electron density functional theory with scalar relativistic corrections at the second-order Douglas-Kroll-Hess (DKH2) and zeroth-order regular approximation (ZORA) levels result in excellent agreement with the experimentally determined structures and electronic and S K-edge X-ray absorption spectra. From DFT calculations, the Cs instead of C2v symmetry for the complexes is attributed to the strong S(3p) --> Cr(3d(x2-y2)) pi-donation in Cs geometry providing additional stability to the complexes.

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Citations

Mar 7, 2013·Inorganic Chemistry·Joyee Mitra, Sabyasachi Sarkar
Mar 26, 2008·The Journal of Chemical Physics·Dmitry Ganyushin, Frank Neese
Nov 3, 2016·Journal of the American Chemical Society·Shengfa YeFrank Neese
Apr 12, 2007·Dalton Transactions : an International Journal of Inorganic Chemistry·Kallol RayFrank Neese
May 8, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Poulami PattanayakSurajit Chattopadhyay
Jun 2, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·M F MangiameliL F Sala
Jul 23, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Mahesh SundararajanFrank Neese
Dec 3, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·M Angeles García-MonforteConrado Rillo
Sep 9, 2008·Journal of Chemical Theory and Computation·Michael BühlFrank Neese
Dec 23, 2014·Inorganic Chemistry·Julia KozhukhStephen J Lippard
Sep 22, 2021·The Journal of Physical Chemistry. B·Patrick Frank, Maurizio Benfatto

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