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- Title
Theoretical Electronic Circular Dichroism Study of 1,3-Diene Derivatives for the Elucidation of ECD Spectra of 1,3-Cyclohexadiene and Its Derivatives.
- Authors
Nakayama, Naofumi; Goto, Hitoshi
- Abstract
The origin of P- or M-chirality of methyl substituted 1,3-cyclohexadienes are elucidated by time-dependent density functional theory (TD-DFT) calculation of 1,3-cyclohexadiene derivatives and acyclic 1,3-dienes. The sign-inversion of the rotatory strength of the lowest excited state between 1,3-cyclohexadiene and ( 5R)- axial-methyl-1,3-cyclohexadiene is caused by the conformation around the (C=)C-C(-Me) dihedral angle. The correlation between the sign of the rotatory strength and conformation has been found not only in methyl substituted derivatives but also fluoro substituted compounds. Chirality 27:476-478, 2015. © 2015 Wiley Periodicals, Inc.
- Subjects
CIRCULAR dichroism; CYCLOHEXADIENE derivatives; CHIRALITY; TIME-dependent density functional theory; DIHEDRAL angles; EXCITED states
- Publication
Chirality, 2015, Vol 27, Issue 8, p476
- ISSN
0899-0042
- Publication type
Article
- DOI
10.1002/chir.22465