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A theoretical analysis of the excited states in 2-benzoylthiophene |
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| Authors: | REMEDIOS GONZÁLEZ-LUQUE MANUELA MERCHÁN MERCEDES RUBIO LUIS SERRANO-ANDRÉS BJÖRN O ROOS MIGUEL-ÁNGEL MIRANDA |
| Institution: | 1. Departamento de Química Física , Instituteo de Ciencia Molecular, Universitat de València , Dr. Moliner 50, Burjassot, ES-46100, Valencia, Spain;2. Department of Theoretical Chemistry, Chemical Center , University of Lund , P.O.B. 124, SE-221 00, Lund, Sweden;3. Departamento de Química , Universidad Politécnica de Valencia , Avda. dels Tarongers s/n, ES-46022, Valencia, Spain |
| 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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