<i>In silico</i> investigation on the separation of disulfide bonds by N-heterocyclic carbene-Reference-Cited by-同舟云学术

In silico investigation on the separation of disulfide bonds by N-heterocyclic carbene

Published:2024 Issue:35 Volume:26 Page:23073-23079
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sinha Swapan¹²^ORCID,Das Subhra¹³,Ray Kritish Kumar⁴,Maity Sibaprasad⁵,Roymahapatra Gourisankar¹^ORCID,Giri Santanab¹^ORCID

Affiliation:

1. School of Applied Science and Humanities, Haldia Institute of Technology, Haldia, 721657, India

2. Maulana Abul Kalam Azad University of Technology, Haringhata, 741249, India

3. Department of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar, West Bengal, 736101, India

4. Department of Chemistry, National Institute of Technology Rourkela, Odisha, 769008, India

5. Sagardighi Kamada Kinkar Smriti Mahavidyalaya, Murshidabad, West Bengal, 742226, India

Abstract

Disulfide bond cleavage by nucleophiles TMP, TCEP, and NHC is explored. While TMP and TCEP reactions are endothermic via SN2, NHC-mediated cleavage is exothermic. NBO, PIO, and ETS-NOCV analyses reveal electron transfer dynamics during reaction.

Funder

Science and Engineering Research Board

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP02672A

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