The transition state region in nonsynchronous concerted reactions
| Autor: | Sara Gómez, Natalia Rojas-Valencia, Alejandro Toro-Labbé, Albeiro Restrepo |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 158:084109 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | The critical and vanishing points of the reaction force F( ξ) = − dV( ξ)/ dξ yield five important coordinates ( ξR, [Formula: see text], ξTS, [Formula: see text], ξP) along the intrinsic reaction coordinate (IRC) for a given concerted reaction or reaction step. These points partition the IRC into three well-defined regions, reactants [Formula: see text], transition state [Formula: see text], and products [Formula: see text], with traditional roles of mostly structural changes associated with the reactants and products regions and mostly electronic activity associated with the transition state (TS) region. Following the evolution of chemical bonding along the IRC using formal descriptors of synchronicity, reaction electron flux, Wiberg bond orders, and their derivatives (or, more precisely, the intensity of the electron activity) unambiguously indicates that for nonsynchronous reactions, electron activity transcends the TS region and takes place well into the reactants and products regions. Under these circumstances, an extension of the TS region toward the reactants and products regions may occur. |
| Databáze: | OpenAIRE |
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