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

Natalie J. Galant, Dongjin R. Lee, Bela Fiser, Hui Wang, Sean S H Dawson, Vanna Z Y Ding, David H. Setiadi, Zoltan Mucsi, B. Viskolcz, Svend J. Knak Jensen, I. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)11-14
Number of pages4
JournalChemical Physics Letters
Volume539-540
DOIs
Publication statusPublished - Jun 29 2012

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disulfides
Disulfides
Free energy
Hydrogenation
hydrogenation
free energy
Thermodynamics
thermodynamics
Discrete Fourier transforms
Enthalpy
enthalpy
Electrons
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Disulfidicity : A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics. / Galant, Natalie J.; Lee, Dongjin R.; Fiser, Bela; Wang, Hui; Dawson, Sean S H; Ding, Vanna Z Y; Setiadi, David H.; Mucsi, Zoltan; Viskolcz, B.; Knak Jensen, Svend J.; Csizmadia, I.

In: Chemical Physics Letters, Vol. 539-540, 29.06.2012, p. 11-14.

Research output: Contribution to journalArticle

Galant, NJ, Lee, DR, Fiser, B, Wang, H, Dawson, SSH, Ding, VZY, Setiadi, DH, Mucsi, Z, Viskolcz, B, Knak Jensen, SJ & Csizmadia, I 2012, 'Disulfidicity: A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics', Chemical Physics Letters, vol. 539-540, pp. 11-14. https://doi.org/10.1016/j.cplett.2012.05.017
Galant, Natalie J. ; Lee, Dongjin R. ; Fiser, Bela ; Wang, Hui ; Dawson, Sean S H ; Ding, Vanna Z Y ; Setiadi, David H. ; Mucsi, Zoltan ; Viskolcz, B. ; Knak Jensen, Svend J. ; Csizmadia, I. / Disulfidicity : A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics. In: Chemical Physics Letters. 2012 ; Vol. 539-540. pp. 11-14.
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AB - 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.

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