Electronic spectroscopy and computational studies of glutathionylco(III)balamin

The Journal of Physical Chemistry. a
Azaria S EisenbergRonald L Birke

Abstract

We have studied glutathionylcobalamin (GS-Cbl) by optical spectroscopy and with density functional theory (DFT) and time-dependent DFT (TD-DFT) electronic structure methods of truncated geometric models. We examined the geometric structure of the models by comparison of DFT calculations with recent high-resolution experimental X-ray structure data ( Hannibal, L. et al. Inorg. Chem. 2010, 49, 9921) for GS-Cbl, and we examined the TD-DFT excitation simulations by comparison of the models with measured optical spectra. The calculations employed the B3LYP hybrid functional and the nonhybrid BP86 functional in both vacuum and water (conductor polarized continuum model (cpcm)) with the 6-311G(d,p) basis set. The optimized geometric structure calculations for six truncated models were made by varying the chemical structure, solvent model, and the two DFT functionals. All showed similar geometry. Charge decomposition analysis (CDA) and extended charge decomposition analysis (ECDA), especially with BP86 shows the similar charge transfer nature of the Co-S bond in GS-Cbl and the Co-C bond in CH(3)Cbl. Mayer and Wiberg bond orders illustrate the similar covalent nature of the two bonds. Finally, absolute optical spectral simulation calcul...Continue Reading

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Citations

Jan 1, 2014·Inorganic Chemistry·Jing ZhouJerry M Parks
Feb 6, 2016·Inorganic Chemistry·Zachary L RodgersDavid S Lawrence
Mar 7, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Keishiro TaharaYoshio Hisaeda
Nov 20, 2020·Inorganic Chemistry·Megan J TodaPawel M Kozlowski

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