Affiliation:
1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary
Abstract
Investigations on the dynamics of chemical reactions have been a hot topic for experimental and theoretical studies over the last few decades. Here, we carry out the first high-level dynamical characterization for the polyatom–polyatom reaction between NH2− and CH3I. A global analytical potential energy surface is developed to describe the possible pathways with the quasi-classical trajectory method at several collision energies. In addition to SN2 and proton abstraction, a significant iodine abstraction is identified, leading to the CH3 + [NH2⋯I]− products. For SN2, our computations reveal an indirect character as well, promoting the formation of [CH3⋯NH2] complexes. Two novel dominant SN2 retention pathways are uncovered induced by the rotation of the CH3 fragment in these latter [CH3⋯NH2] complexes. Moreover, these uncommon routes turn out to be the most dominant retention paths for the NH2− + CH3I SN2 reaction.
Funder
National Research, Development and Innovation Office
Emberi Erőforrások Minisztériuma
Nemzeti Kutatási, Fejlesztési és Innovációs Alap
Magyar Tudományos Akadémia
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
12 articles.
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