Computational investigation into intramolecular hydrogen bonding controlling the isomer formation and p<i>K</i><sub>a</sub> of octahedral nickel(<scp>ii</scp>) proton reduction catalysts-Reference-Cited by-同舟云学术

Computational investigation into intramolecular hydrogen bonding controlling the isomer formation and pK_a of octahedral nickel(ii) proton reduction catalysts

Published:2022 Issue:9 Volume:51 Page:3676-3685
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Bhattacharjee Avik¹,Brown Dayalis S. V.¹,Virca Carolyn N.¹,Ethridge Trent E.¹,Mendez Galue Oreana¹,Pham Uyen T.¹,McCormick Theresa M.¹^ORCID

Affiliation:

1. Portland State University, College of Liberal Arts & Sciences, Department of Chemistry, Post Office Box 751 CHEM, Portland, Oregon 97207, USA

Abstract

DFT and QTAIM analysis of octahedral catalyst nickel(ii) tris-pyridinethiolate indicate that protonation forms four different isomers. The stabilities of the isomers are correlated with intramolecular hydrogen bonding rather than the trans-effect.

Funder

Portland State University

National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/DT/D2DT00043A

Reference61 articles.

1. Powering the Planet

2. Decoding Proton-Coupled Electron Transfer with Potential–pKa Diagrams: Applications to Catalysis

3. Decoding Proton-Coupled Electron Transfer with Potential–pKa Diagrams

4. Proton-Reduction Reaction Catalyzed by Homoleptic Nickel-bis-1,2-dithiolate Complexes: Experimental and Theoretical Mechanistic Investigations

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