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

González-Luque, R; Merchán, M; Rubio, M; Serrano-Andrés, L; Roos, Björn LU and Miranda, M-Á (2003) In Molecular Physics 101(13). p.1977-1982
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.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Molecular Physics
volume
101
issue
13
pages
1977 - 1982
publisher
Taylor & Francis
external identifiers
  • wos:000184449300005
  • scopus:1542316674
ISSN
1362-3028
DOI
10.1080/0026897031000109392
language
English
LU publication?
yes
id
a3b0260d-402b-4a9b-a0b7-13bb55ada6df (old id 128812)
alternative location
http://docserver.ingentaconnect.com/deliver/connect/tandf/00268976/v101n13/s5.pdf?expires=1184661156&id=38603162&titleid=59&accname=Lund+University+Libraries&checksum=E8D638D85AE6724A240E8402D334166B
date added to LUP
2007-07-17 10:05:13
date last changed
2018-05-29 11:35:23
@article{a3b0260d-402b-4a9b-a0b7-13bb55ada6df,
  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.},
  author       = {González-Luque, R and Merchán, M and Rubio, M and Serrano-Andrés, L and Roos, Björn and Miranda, M-Á},
  issn         = {1362-3028},
  language     = {eng},
  number       = {13},
  pages        = {1977--1982},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {A theoretical analysis of the excited states in 2-benzoylthiophene.},
  url          = {http://dx.doi.org/10.1080/0026897031000109392},
  volume       = {101},
  year         = {2003},
}