Electronic structure effects on the double proton transfer reactions: a case study for substituted formic acid dimer

Electronic structure effects on the double proton transfer reactions: a case study for substituted formic acid dimer

A comprehensive theoretical study to understand the changes in the electronic structures and their effects on promoter modes for double proton transfer reaction in bare and substituted formic acid dimer (FAD) is presented. In FAD, the dimer-stretch acts as a promoter mode which modulates the effecti...

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Bibliographic Details
Main Authors: Mokshi Sharma, Princy Jarngal, Nayan Prakash, Dhiksha Sharma, Subrata Banik, Tapta Kanchan Roy
Format: Article
Language:English
Published: Elsevier 2025-06-01
Series:Chemical Physics Impact
Subjects:
Proton transfer
Reaction force
IRC
Substitution effect
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022424003463

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http://www.sciencedirect.com/science/article/pii/S2667022424003463

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