Transition between [R]- and [S]-Stereoisomers without Bond Breaking

Shampa Raghunathan; Komal Yadav; V. C. Rojisha; Tanashree Jaganade; V. Prathyusha; Swetha Bikkina; Upakarasamy Lourderaj; U. Deva Priyakumar

doi:10.26434/chemrxiv.8010311.v2

Theoretical and Computational Chemistry

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Transition between [R]- and [S]-Stereoisomers without Bond Breaking

01 June 2020, Version 2

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Abstract

We for the first time shown that transition between (R) and (S) stereoisomers via a planar transition state or an intermediate structure without having to break a bond is possible. Rigorous theoretical calculations have been used to study this novel phenomenon and to characterize the energetic, structure, dynamic and kinetic properties.

Keywords

Stereochemistry

Racemization

Planar tetracoordinate carbon

Quantum mechanics

Molecular dynamics

Quasi-classical simulation

Markov state modeling

Kinetic

Thermodynamics

Supplementary materials

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

Shampa Raghunathan, Komal Yadav, V. C. Rojisha, Tanashree Jaganade, V. Prathyusha, Swetha Bikkina, Upakarasamy Lourderaj, U. Deva Priyakumar journal article

Physical Chemistry Chemical Physics , Volume 22, Issue 26

Online publication date: 2020

Version History

Jun 01, 2020 Version 2

Apr 18, 2019 Version 1

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The content is available under CC BY NC ND 4.0

DOI

10.26434/chemrxiv.8010311.v2

Funding

DST-SERB (Grant No. EMR/2016/007697)

DST-SERB (Grant No. PDF/2018/000142)

Author’s competing interest statement

There is no conflict of interest.

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

Authors

Abstract

Keywords

Supplementary materials

Comments

Now Published

Version History

Metrics

License

DOI

Funding

Author’s competing interest statement

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