A theoretical analysis of the excited states in 2-benzoylthiophene.
(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:
https://lup.lub.lu.se/record/128812
- author
- González-Luque, R ; Merchán, M ; Rubio, M ; Serrano-Andrés, L ; Roos, Björn LU and Miranda, M-Á
- organization
- publishing date
- 2003
- 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
- additional info
- 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)
- 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
- 2016-04-01 12:17:10
- date last changed
- 2023-01-11 01:39:17
@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}}, doi = {{10.1080/0026897031000109392}}, volume = {{101}}, year = {{2003}}, }