A theoretical analysis of the excited states in 2-benzoylthiophene.

R González-Luque; M Merchán; M Rubio; L Serrano-Andrés; Björn Roos; M-Á Miranda

doi:10.1080/0026897031000109392

A theoretical analysis of the excited states in 2-benzoylthiophene.

R González-Luque, M Merchán, M Rubio, L Serrano-Andrés, Björn Roos, M-Á Miranda

Computational Chemistry

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Abstract

The lower excited states of 2-benzoylthiophene have been studied using ab initio quantum chemical methods based on multiconfigurational wave functions. Six singlet and six triplet excited states have been characterized. The geometry has been optimized for the two lowest triplet states, which are responsible for the photoreactivity of the chromophore in the photosensitizing drug tiaprofenic acid. The T1(π → π*) and T2(n → π*) states have been found to be close in energy with the π → π* state slightly lower. The excited states have been characterized using density difference and spin density plots. The different photochemical behaviour of the two triplet states can be rationalized from the theoretical data.

Original language	English
Pages (from-to)	1977-1982
Journal	Molecular Physics
Volume	101
Issue number	13
DOIs	https://doi.org/10.1080/0026897031000109392
Publication status	Published - 2003

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

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Cite this

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abstract = "The lower excited states of 2-benzoylthiophene have been studied using ab initio quantum chemical methods based on multiconfigurational wave functions. Six singlet and six triplet excited states have been characterized. The geometry has been optimized for the two lowest triplet states, which are responsible for the photoreactivity of the chromophore in the photosensitizing drug tiaprofenic acid. The T1(π → π*) and T2(n → π*) states have been found to be close in energy with the π → π* state slightly lower. The excited states have been characterized using density difference and spin density plots. The different photochemical behaviour of the two triplet states can be rationalized from the theoretical data.",

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AU - Merchán, M

AU - Rubio, M

AU - Serrano-Andrés, L

AU - Roos, Björn

AU - Miranda, M-Á

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

PY - 2003

Y1 - 2003

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AB - The lower excited states of 2-benzoylthiophene have been studied using ab initio quantum chemical methods based on multiconfigurational wave functions. Six singlet and six triplet excited states have been characterized. The geometry has been optimized for the two lowest triplet states, which are responsible for the photoreactivity of the chromophore in the photosensitizing drug tiaprofenic acid. The T1(π → π*) and T2(n → π*) states have been found to be close in energy with the π → π* state slightly lower. The excited states have been characterized using density difference and spin density plots. The different photochemical behaviour of the two triplet states can be rationalized from the theoretical data.

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JO - Molecular Physics

JF - Molecular Physics

IS - 13

ER -

A theoretical analysis of the excited states in 2-benzoylthiophene.

Abstract

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