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How and How Much Molecular Conformation Affects Electronic Circular Dichroism: The Case of 1,1-Diarylcarbinols

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-di...

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Principais autores: Daniele Padula, Gennaro Pescitelli
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2018-01-01
Serier:Molecules
Fag:
stereochemistry
conformational analysis
absolute configuration
electronic circular dichroism calculations
vibronic circular dichroism
benzene sector rules
Online adgang:http://www.mdpi.com/1420-3049/23/1/128
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