Title

Phenylthiolate-Diironhexacarbonyl Complexes: A Comparative Conceptual DFT and Electrochemical Study

Document Type

Article

Publication Date

4-1-2016

Abstract

The electrocatalytic reduction of acetic acid by the previously studied [(μ-biphenyl-2,2€²-dithiolato)2Fe2(CO)6 (1), has been explored. Complex 1 generates hydrogen at -2.53 V versus Fc/Fc+. Comparatively, the overpotential for the reduction of protons to hydrogen by 1 (1.07 V vs Fc/Fc+) is higher by 270 mV than that of the non-bridging analog [(μ-SPh)2Fe2(CO)6 (2). Global reactivity descriptors, chemical hardness and electrophilicity index for 1 and 2 have been computed from frontier molecular orbital energies determined using HF and DFT/B3LYP methods. The results indicate that complex 1 is softer with a higher electrophilicity index than 2, in agreement with the minimum electrophilicity principle.

DOI

10.1007/s11243-016-0028-5

First Page

339

Last Page

345

Volume

41

Issue

3

Publication Title

Transition Metal Chemistry

ISSN

0340-4285

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