Reactive mode composition factor analysis of transition states: the case of coupled electron–proton transfers

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F19%3A00511366" target="_blank" >RIV/61388955:_____/19:00511366 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/19:00517835 RIV/68407700:21340/19:00337853
Result on the web
<a href="http://hdl.handle.net/11104/0301649" target="_blank" >http://hdl.handle.net/11104/0301649</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C9CP05131G" target="_blank" >10.1039/C9CP05131G</a>

Result language
angličtina
Original language name
Reactive mode composition factor analysis of transition states: the case of coupled electron–proton transfers
Original language description
A simple method for the evaluation of the kinetic energy distribution within the reactive mode of a transition state (TS), denoted as the Reactive Mode Composition Factor (RMCF), is presented. It allows one to directly map the barrier properties onto the atomic-motion components of the reaction coordinate at the TS, which has potential to shed light onto some mechanistic features of a chemical process. To demonstrate the applicability of RMCF to reactivity, we link the kinetic energy distribution within a reactive mode with the asynchronicity (η) in C–H bond activation, as they both evolve in a series of coupled proton–electron transfer (CPET) reactions between FeIVO oxidants and 1,4-cyclohexadiene. RMCF shows how the earliness or lateness of a process manifests as a redistribution of kinetic energy in the reactive mode as a function of the free energy of reaction (ΔG0) and η. Finally, the title analysis can be applied to predict H-atom tunneling contributions and kinetic isotope effects in a set of reactions, yielding a transparent rationalization based on the kinetic energy distributions in the reactive mode.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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