Qualitative relationships between the reaction force constant κ(ξ), the second derivative of the potential energy V(ξ), and the reactive vibrational mode that drives the reaction in the transition state region have been used in the past to measure the synchronicity of key chemical events that lead a chemical reaction. In this work, we provide a formal demonstration that κ(ξ) can be expressed in terms of the frequencies of normal modes at each point of the reaction path. This produce a decomposition of κ(ξ) that is used to analyze few representatives chemical reactions, a series of intramolecular proton transfer on formic, thioformic and dithioformic acids, and an intermolecular double proton transfer in the HNS 2:H 2 O complex. It has been found that this partitioning allows to identify unambigously the reactive mode that drives the reaction at each point along the reaction coordinate thus giving relevant and detailed information about the mechanism of the chemical reactions under study.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.