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

18 April 2019, Version 1
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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