Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution-Reference-Cited by-同舟云学术

Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

Published:2018 Issue:14 Volume:20 Page:9181-9197
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Giovannini Tommaso¹²³^ORCID,Del Frate Gianluca¹²³^ORCID,Lafiosca Piero¹²³,Cappelli Chiara¹²³^ORCID

Affiliation:

1. Scuola Normale Superiore

2. 56126 Pisa

3. Italy

Abstract

A polarizable QM/MM approach to accurately compute the Vibrational Optical Activity (VOA) spectra of chiral systems is proposed and applied to aqueous solutions of (l)-methyl lactate and (S)-glycidol.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP00487K

Reference112 articles.

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3. P. J. Stephens , F. J.Devlin and J. R.Cheeseman , VCD spectroscopy for organic chemists , CRC Press , Boca Raton , 2012

4. Chirality transfer through hydrogen-bonding: Experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water

5. Lactic acid in solution: Investigations of lactic acid self-aggregation and hydrogen bonding interactions with water and methanol using vibrational absorption and vibrational circular dichroism spectroscopies

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