Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol-Reference-Cited by-同舟云学术

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol

Published:2018 Issue:21 Volume:20 Page:14635-14646
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Le Barbu-Debus Katia¹²³⁴⁵,Scherrer Arne⁶⁷⁸⁹¹⁰,Bouchet Aude¹²³⁴⁵^ORCID,Sebastiani Daniel¹¹¹²¹³¹⁴^ORCID,Vuilleumier Rodolphe⁶⁷⁸⁹¹⁰,Zehnacker Anne¹²³⁴⁵^ORCID

Affiliation:

1. Institut des Sciences Moléculaires d’Orsay (ISMO)

2. CNRS

3. Univ. Paris-Sud

4. Université Paris-Saclay

5. F-91405 Orsay

6. PASTEUR

7. Département de chimie

8. École normale supérieure

9. PSL University

10. Sorbonne Université

11. Martin-Luther-Universität Halle-Wittenberg

12. Institut für Chemie

13. 06120 Halle

14. Germany

Abstract

Vibrational circular dichroism spectra of (S)-1-indanol in DMSO and CCl₄ are described by cluster-in-the-bulk static calculations and first principles molecular dynamics.

Funder

Agence Nationale de la Recherche

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/C8CP01695J

Reference57 articles.

1. INFRARED AND RAMAN VIBRATIONAL OPTICAL ACTIVITY: Theoretical and Experimental Aspects

2. Peer Reviewed: Chiral Analysis Using Mid-IR Vibrational CD Spectroscopy

3. Vibrational circular dichroism