Ground and excited state dipole moments of pyranthione and xanthione by the electro-optic method

Hemant K. Sinha; Osama K. Abou-Zied; Ronald P. Steer

doi:10.1016/0009-2614(93)85097-8

Ground and excited state dipole moments of pyranthione and xanthione by the electro-optic method

Hemant K. Sinha^*, Osama K. Abou-Zied, Ronald P. Steer

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

Electric field-induced changes in the absorption spectrum (electrochromism) have been used to obtain the ground (S₀) and second excited (S₂) state dipole moments of two sulphur-containing heteroaromatics, pyranthione and xanthione, which have C_2v symmetry. The magnitude of the change in the dipole moment (Δμ = |μ(S₂) - μ(S₀)|) was found to be nearly 2 D for both compounds, which is consistent with results reported previously based on microscopic solvent shifts. The transition dipole moment for the S₀-S₂ transition is parallel to the direction of the ground state dipole moment (μ_g), i.e. along the C₂ axis which contains the CS bond. For comparison the ground state dipole moments of both compounds have also been calculated using the AM1 method will full geometry optimization.

Original language	English
Pages (from-to)	433-436
Number of pages	4
Journal	Chemical Physics Letters
Volume	201
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(93)85097-8
Publication status	Published - Jan 8 1993
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Ground and excited state dipole moments of pyranthione and xanthione by the electro-optic method",

abstract = "Electric field-induced changes in the absorption spectrum (electrochromism) have been used to obtain the ground (S0) and second excited (S2) state dipole moments of two sulphur-containing heteroaromatics, pyranthione and xanthione, which have C2v symmetry. The magnitude of the change in the dipole moment (Δμ = |μ(S2) - μ(S0)|) was found to be nearly 2 D for both compounds, which is consistent with results reported previously based on microscopic solvent shifts. The transition dipole moment for the S0-S2 transition is parallel to the direction of the ground state dipole moment (μg), i.e. along the C2 axis which contains the CS bond. For comparison the ground state dipole moments of both compounds have also been calculated using the AM1 method will full geometry optimization.",

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T1 - Ground and excited state dipole moments of pyranthione and xanthione by the electro-optic method

AU - Sinha, Hemant K.

AU - Abou-Zied, Osama K.

AU - Steer, Ronald P.

PY - 1993/1/8

Y1 - 1993/1/8

N2 - Electric field-induced changes in the absorption spectrum (electrochromism) have been used to obtain the ground (S0) and second excited (S2) state dipole moments of two sulphur-containing heteroaromatics, pyranthione and xanthione, which have C2v symmetry. The magnitude of the change in the dipole moment (Δμ = |μ(S2) - μ(S0)|) was found to be nearly 2 D for both compounds, which is consistent with results reported previously based on microscopic solvent shifts. The transition dipole moment for the S0-S2 transition is parallel to the direction of the ground state dipole moment (μg), i.e. along the C2 axis which contains the CS bond. For comparison the ground state dipole moments of both compounds have also been calculated using the AM1 method will full geometry optimization.

AB - Electric field-induced changes in the absorption spectrum (electrochromism) have been used to obtain the ground (S0) and second excited (S2) state dipole moments of two sulphur-containing heteroaromatics, pyranthione and xanthione, which have C2v symmetry. The magnitude of the change in the dipole moment (Δμ = |μ(S2) - μ(S0)|) was found to be nearly 2 D for both compounds, which is consistent with results reported previously based on microscopic solvent shifts. The transition dipole moment for the S0-S2 transition is parallel to the direction of the ground state dipole moment (μg), i.e. along the C2 axis which contains the CS bond. For comparison the ground state dipole moments of both compounds have also been calculated using the AM1 method will full geometry optimization.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Ground and excited state dipole moments of pyranthione and xanthione by the electro-optic method

Abstract

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