title: Theoretical Electronic Circular Dichroism Study of 1,3-Diene Derivatives for the Elucidation of ECD Spectra of 1,3-Cyclohexadiene and Its Derivatives.
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.
authors.affiliation: CONFLEX Corp., Tokyo, Japan.
authors.forename: Naofumi
authors.initials: N
authors.lastname: Nakayama
authors.affiliation: Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, Japan.
authors.forename: Hitoshi
authors.initials: H
authors.lastname: Goto
keywords: 1,3-cyclohexadiene; conformation; lowest excited state; rotatory strength; time-dependent density functional theory (TD-DFT)