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- W2783233081 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." @default.
- W2783233081 created "2018-01-26" @default.
- W2783233081 creator A5019823749 @default.
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- W2783233081 date "2018-01-09" @default.
- W2783233081 modified "2023-09-26" @default.
- W2783233081 title "How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols" @default.
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- W2783233081 doi "https://doi.org/10.3390/molecules23010128" @default.
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- W2783233081 hasPublicationYear "2018" @default.
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