Electronic and molecular structures of α,ω-diphenylpolyynes in the lowest excited triplet states

Yasutomo Nagano; Tadaaki Ikoma; Kimio Akiyama; Shozo Tero-Kubota

doi:10.1016/S0009-2614(99)00189-X

Electronic and molecular structures of α,ω-diphenylpolyynes in the lowest excited triplet states

Yasutomo Nagano, Tadaaki Ikoma, Kimio Akiyama, Shozo Tero-Kubota

Division of Organic- and Biomaterials Research

Research output: Contribution to journal › Article

15 Citations (Scopus)

Abstract

Unusually large D values of zero-field splitting parameters were observed for 1,6-diphenylhexatriyne (D=0.396 cm^-1) and 1,8-diphenyloctatetrayne (D=0.533 cm^-1) by using time-resolved EPR (TREPR) spectroscopy. The lowest excited triplet (T₁) states of these diphenylpolyynes were assigned to ³B_1u(³π_xπ ^*_x) in character from the degree of the polarization of phosphorescence. It has been concluded that the present diphenylpolyynes have a linear planar structure in the T₁ states, although the TREPR and phosphorescence spectra indicate interactions between the T₁(³π_xπ^*_x) and T_n(³π_xπ^*_y) states through spin-orbit and vibronic interactions.

Original language	English
Pages (from-to)	201-208
Number of pages	8
Journal	Chemical Physics Letters
Volume	303
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(99)00189-X
Publication status	Published - 1999 Apr 2

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Electronic and molecular structures of α,ω-diphenylpolyynes in the lowest excited triplet states",

abstract = "Unusually large D values of zero-field splitting parameters were observed for 1,6-diphenylhexatriyne (D=0.396 cm-1) and 1,8-diphenyloctatetrayne (D=0.533 cm-1) by using time-resolved EPR (TREPR) spectroscopy. The lowest excited triplet (T1) states of these diphenylpolyynes were assigned to 3B1u(3πxπ *x) in character from the degree of the polarization of phosphorescence. It has been concluded that the present diphenylpolyynes have a linear planar structure in the T1 states, although the TREPR and phosphorescence spectra indicate interactions between the T1(3πxπ*x) and Tn(3πxπ*y) states through spin-orbit and vibronic interactions.",

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T1 - Electronic and molecular structures of α,ω-diphenylpolyynes in the lowest excited triplet states

AU - Nagano, Yasutomo

AU - Ikoma, Tadaaki

AU - Akiyama, Kimio

AU - Tero-Kubota, Shozo

PY - 1999/4/2

Y1 - 1999/4/2

N2 - Unusually large D values of zero-field splitting parameters were observed for 1,6-diphenylhexatriyne (D=0.396 cm-1) and 1,8-diphenyloctatetrayne (D=0.533 cm-1) by using time-resolved EPR (TREPR) spectroscopy. The lowest excited triplet (T1) states of these diphenylpolyynes were assigned to 3B1u(3πxπ *x) in character from the degree of the polarization of phosphorescence. It has been concluded that the present diphenylpolyynes have a linear planar structure in the T1 states, although the TREPR and phosphorescence spectra indicate interactions between the T1(3πxπ*x) and Tn(3πxπ*y) states through spin-orbit and vibronic interactions.

AB - Unusually large D values of zero-field splitting parameters were observed for 1,6-diphenylhexatriyne (D=0.396 cm-1) and 1,8-diphenyloctatetrayne (D=0.533 cm-1) by using time-resolved EPR (TREPR) spectroscopy. The lowest excited triplet (T1) states of these diphenylpolyynes were assigned to 3B1u(3πxπ *x) in character from the degree of the polarization of phosphorescence. It has been concluded that the present diphenylpolyynes have a linear planar structure in the T1 states, although the TREPR and phosphorescence spectra indicate interactions between the T1(3πxπ*x) and Tn(3πxπ*y) states through spin-orbit and vibronic interactions.

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