title: Absolute configuration determination through the unique intramolecular excitonic coupling in the circular dichroisms of o,p'-DDT and o,p'-DDD. A combined experimental and theoretical study.
abstract: Circular dichroisms (CDs) of the o,p'-isomers of 1,1,1-trichloro- and 1,1-dichloro-2,2-bis(chlorophenyl)ethanes (DDT and DDD) were investigated experimentally and theoretically. A series of strong Cotton effect peaks in a characteristic negative-negative-positive-negative, or its mirror-imaged, pattern were observed in the CD spectra of these persistent organic pollutants. The theoretical CD spectra at the SAC-CI/B95(d) and RI-CC2/def2-TZVPP levels well reproduced the experimental ones, enabling us to unambiguously assign the absolute configuration of (+)-DDT and (-)-DDD as S.
authors.affiliation: Department of Applied Chemistry, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan. tmori@chem.eng.osaka-u.ac.jp.
authors.forename: Hiroki
authors.initials: H
authors.lastname: Tanaka
authors.forename: Yoshihisa
authors.initials: Y
authors.lastname: Inoue
authors.forename: Takeshi
authors.initials: T
authors.lastname: Nakano
authors.forename: Tadashi
authors.initials: T
authors.lastname: Mori