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Updated: Feb 15, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols
Daniele Padula1, Gennaro Pescitelli2
1Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, UK. dpadula@liverpool.ac.uk.
Abstract:
Chiroptical spectra such as electronic circular dichroism (ECD) are said to be much more sensitive to conformation than their non-chiroptical counterparts, however, it is difficult to demonstrate such a common notion in a clear-cut way. We run DFT and TDDFT calculations on two closely related 1,1-diarylmethanols which show mirror-image ECD spectra for the same absolute configuration. We demonstrate that the main reason for the different chiroptical response of the two compounds lies in different conformational ensembles, caused by a single hydrogen-to-methyl substitution. We conclude that two compounds, having the same configuration but different conformation, may exhibit mirror-image ECD signals, stressing the importance and impact of conformational factors on ECD spectra.
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