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• W2118859072 abstract "Abstract The mechanisms of the photochemical isomerization reactions were investigated theoretically using three model systems; 2‐methylthiophene, 2‐cyanothiophene, and 2‐phenylthiophene. The CASSCF (10‐electron/eight‐orbital active space) and MP2‐CAS methods were employed with the 6‐311(d) basis set. Three mechanisms, i.e., the internal cyclization‐isomerization route (path A), the zwitterion‐tricyclic route (path B), and the direct route (path C), have been used to explore the real photochemical reaction mechanism of these three model molecules. The structures of the conical intersections, which play a key role in such phototranspositions, were obtained. The intermediates and transition structures of the ground states were also calculated to assist in providing a qualitative explanation of the reaction pathways. Our model investigations suggest that the preferred reaction route is as follows: reactant → Franck‐Condon region → conical intersection → photoproduct. In particular, the conical intersection mechanism described in this work gives a better explanation than either the previously proposed internal cyclization‐isomerization (path A) or the zwitterion‐tricyclic pathway (path B) mechanisms, and is supported by the experimental observations. The results obtained allow a number of predictions to be made. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010" @default.
• W2118859072 created "2016-06-24" @default.
• W2118859072 creator A5040427661 @default.
• W2118859072 date "2009-04-30" @default.
• W2118859072 modified "2023-10-18" @default.
• W2118859072 title "A computational study of photochemical isomerization reactions of thiophenes" @default.
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• W2118859072 doi "https://doi.org/10.1002/jcc.21289" @default.
• W2118859072 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19408279" @default.
• W2118859072 hasPublicationYear "2009" @default.
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