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 journalArticle

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
Publication statusPublished - Dec 1 1996
Externally publishedYes

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Naphthoquinones
visible spectrum
Isomers
Charge transfer
isomers
Phase transitions
charge transfer
absorption spectra
Crystals
rings
symmetry
Isomerization
isomerization
Stretching
crystals
Absorption spectra
Carbon Monoxide
Geometry
geometry
1,4-naphthoquinone

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

Cite this

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title = "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",
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.",
author = "Kouichi Mogi and Masashi Tanaka and Hisahiro Hayashi",
year = "1996",
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journal = "Molecular Crystals and Liquid Crystals",
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T1 - 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

AU - Mogi, Kouichi

AU - Tanaka, Masashi

AU - Hayashi, Hisahiro

PY - 1996/12/1

Y1 - 1996/12/1

N2 - 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.

AB - 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.

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