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Classical Racemization of Tetrahedral Tetracoordinate Centers via a Planar Transition State or an Intermediate Structure

18 April 2019, Version 1
Working Paper
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

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Version History

Apr 18, 2019 Version 1

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License

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.8010311.v1
D O I: 10.26434/chemrxiv.8010311.v1 [opens in a new tab]

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.

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