The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution-Reference-Cited by-同舟云学术

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

Published:2021 Issue:32 Volume:23 Page:17232-17241
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Jähnigen Sascha¹²^ORCID,Sebastiani Daniel³^ORCID,Vuilleumier Rodolphe¹^ORCID

Affiliation:

1. PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005, Paris, France

2. Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Université Paris-Saclay, 91405 Orsay, France

3. Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle, Germany

Abstract

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water.

Funder

Agence Nationale de la Recherche

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03106F

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