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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

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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.

Graphical abstract: 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

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Publication details

The article was received on 08 Dec 2016, accepted on 01 Feb 2017, published on 02 Feb 2017 and first published online on 02 Feb 2017


Article type: Paper
DOI: 10.1039/C6PP00438E
Citation: Photochem. Photobiol. Sci., 2017, Advance Article
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    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

    H. Tanaka, Y. Inoue, T. Nakano and T. Mori, Photochem. Photobiol. Sci., 2017, Advance Article , DOI: 10.1039/C6PP00438E

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