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Issue 26, 2020
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Transition between [R]- and [S]-stereoisomers without bond breaking

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Abstract

The fifty-year old proposal of a nondissociative racemization reaction of a tetracoordinated tetrahedral center from one enantiomer to another via a planar transition state by Hoffmann and coworkers has been explored by many research groups over the past five decades. A number of stable molecules with planar tetracoordinated and higher-coordinated centers have been designed and experimentally realized; however, there has not been a single example of a molecular system that can possibly undergo such racemization. Here we show examples of molecular species that undergo inversion of stereochemistry around tetrahedral centers (Si, Al and P+) either via a planar transition state or an intermediate state using quantum mechanical, ab initio quasi-classical dynamics calculations, and Born–Oppenheimer molecular dynamics (BOMD) simulations. This work is expected to provide potential leads for future studies on this fundamental phenomenon in chemistry.

Graphical abstract: Transition between [R]- and [S]-stereoisomers without bond breaking

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Supplementary files

Article information


Submitted
30 May 2020
Accepted
16 Jun 2020
First published
16 Jun 2020

Phys. Chem. Chem. Phys., 2020,22, 14983-14991
Article type
Paper

Transition between [R]- and [S]-stereoisomers without bond breaking

S. Raghunathan, K. Yadav, V. C. Rojisha, T. Jaganade, V. Prathyusha, S. Bikkina, U. Lourderaj and U. D. Priyakumar, Phys. Chem. Chem. Phys., 2020, 22, 14983
DOI: 10.1039/D0CP02918A

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