Published in
Royal Society of Chemistry, RSC Advances, 32(9), p. 18165-18175, 2019
DOI: 10.1039/c9ra03526e
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Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study
Journal article published in 2019 by
Michele Mancinelli 
,
Roberta Franzini ,
Andrea Renzetti,
Emanuela Marotta ,
Claudio Villani ,
Andrea Mazzanti
,
Roberta Franzini ,
Andrea Renzetti,
Emanuela Marotta ,
Claudio Villani ,
Andrea Mazzanti
This paper is made freely available by the publisher.
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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.