Theoretical analysis of the IR and visible absorption spectral change by the phase transition of the crystals of 2,3-diphenylthio- and 2,3-Di(p-chlorothiophenyl)-1,4-naphthoquinones

Kouichi Mogi, Masashi Tanaka, Hisahiro Hayashi

Research output: Contribution to journalArticlepeer-review

Abstract

The isomerization mechanism of 2,3-Diphenylthio- and 2,3-Di(p-chloro thiophenyl)-l,4-Naphthoquinones was determined by using ab initia calculations and compared IR and visible absorption spectra. The optimized geometries using RHF/3-21G* method were determined with C2 symmetry for the violet form, and with C3 symmetry for the red one. Visible spectra were identified by the charge transfers from thiophenyl group to naphthoquinone ring of these two isomers. The lowest allowed excitated states of these isomers were characterized by the the charge transfer (CT) from next-HOMO to LUMO in the violet form, and from HOMO to LUMO in the red form. The IR active CO stretching mode in the naphthoquinone ring appear as the symmetric type on the violet form, and anti-symmetric type on the red one.

Original languageEnglish
Pages (from-to)317-322
Number of pages6
JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume285-286
DOIs
Publication statusPublished - Jan 1 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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