Disulfidicity: A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics

TitleDisulfidicity: A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics
Publication TypeJournal Article
Year of Publication2012
AuthorsGalant NJ, Lee DJR, Fiser B, Wang H, Dawson SSH, Ding VZY, Setiadi DH, Mucsi Z, Viskolcz B, Jensen SKJ, Csizmadia IG
JournalChemical Physics Letters
Volume539
Pagination11-14
Date PublishedJUN 29
ISSN0009-2614
Abstract

The strength of the QS-SQ bond is investigated by studying the thermodynamics of the hydrogenation reaction using statistical mechanical relations and electron structure calculations at the DFT and MP2 levels of theory. Ten substituents, Q, have been considered. The free energy changes for these reactions which span a range in excess of 400 kJ/mol - are shown to have a linear relationship with their corresponding enthalpy changes. The disulfidicity, which is defined as the scaled relative free energy changes, provides a convenient way of describing the strength of the S-S bond. (C) 2012 Elsevier B.V. All rights reserved.

DOI10.1016/j.cplett.2012.05.017