Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study-Reference-Cited by-同舟云学术

Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study

Published:2019 Issue:32 Volume:9 Page:18165-18175
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Mancinelli Michele¹²³⁴^ORCID,Franzini Roberta⁵⁶⁷⁴^ORCID,Renzetti Andrea⁸⁹¹⁰¹¹¹²,Marotta Emanuela¹²³⁴^ORCID,Villani Claudio⁵⁶⁷⁴^ORCID,Mazzanti Andrea¹²³⁴^ORCID

Affiliation:

1. Department of Industrial Chemistry “Toso Montanari”

2. University of Bologna

3. 40136-Bologna

4. Italy

5. Dipartimento di Chimica e Tecnologie Del Farmaco

6. Sapienza Università di Roma

7. 00185 Roma

8. Faculty of Education

9. Room 426

10. University of the Ryukyus

11. Okinawa 903-0213

12. Japan

Abstract

The absolute configuration (AC) assignment of two very flexible organic molecules by TD-DFT simulation of ECD spectra is evaluated by modifying the calculation level in the various steps of the AC assignment process.

Funder

Università di Bologna

Sapienza Università di Roma

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA03526E

Reference60 articles.

1. Determination of the Absolute Configuration of Optically Active Compounds by Means of X-Rays

2. The use of X-ray crystallography to determine absolute configuration