Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method

Morales-Bayuelo, Alejandro ; Sánchez-Márquez, Jesús ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2018) Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method International Journal of Quantum Chemistry, 118 (23). e25778. ISSN 00207608

Full text not available from this repository.

Official URL: http://doi.org/10.1002/qua.25778

Related URL: http://dx.doi.org/10.1002/qua.25778

Abstract

In this study, a theoretical analysis of the torquoselectivity in a set of unusual ring-opening reactions (R1-R5) is presented. To describe the mechanism of the reactions, a recent methodology has been used to estimate the electrophilicities of the natural bond orbitals of the reagents and has been complemented with a second-order perturbation theory analysis. The adaptive natural density partitioning method has also been used to verify the results and conclusions of the analysis. The concordant results of the three methodologies provide us with a better understanding of the reaction mechanism involving the torquoselectivity. We also carried out the analysis in both directions of the reaction to verify the conclusions obtained.

Item Type:Article
Source:Copyright of this article belongs to John Wiley & Sons, Inc.
ID Code:133554
Deposited On:29 Dec 2022 06:07
Last Modified:29 Dec 2022 06:07

Repository Staff Only: item control page