Ferric-Thiolate Bond Dissociation Studied with Electronic Structure Calculations

The Journal of Physical Chemistry. a
Guilherme Menegon Arantes, Martin J Field

Abstract

The stability and reactivity of iron-sulfur clusters are fundamental properties for the biological function of these prosthetic groups. Here, we investigate the ferric-thiolate bond dissociation of model iron-sulfur tetrahedral complexes with high-level ab initio multiconfigurational electronic structure calculations. We find that the reaction mechanism is homolytic with a spin-crossing from the sextet state in the reactant to quartet state in the product. We also compare several density functionals and semiempirical configuration interaction with the high-level ab initio results to find an accurate but computationally more efficient method to describe the reaction. The functionals M06 and those based on the OPTX exchange functional show the best performance and may reasonably describe the various electron correlation effects involved in ferric-thiolate bond dissociation.

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Citations

Jan 8, 2020·Metallomics : Integrated Biometal Science·Todor DudevObis Castaño
Apr 2, 2021·Journal of Chemical Information and Modeling·Sofia R G CamiloGuilherme M Arantes
Jun 8, 2021·Chemical Science·Maximilian ScheurerTim Stauch
Nov 29, 2017·Journal of Chemical Theory and Computation·Ariane Nunes-Alves, Guilherme Menegon Arantes
Dec 4, 2019·Journal of Chemical Information and Modeling·Murilo H TeixeiraGuilherme M Arantes

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