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

Search within Theoretical and Computational Chemistry

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

01 June 2020, Version 2

Working Paper

Show author details

This content is a preprint and has not undergone peer review at the time of posting.

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

Title

Description

Actions

Title

out5a-1

Description

Actions

Title

pccp si

Description

Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here .

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Now Published

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

Metrics

4,717

892

Views

Downloads

Citations

License

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

Share