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SINDO1 study of the photoisomerization mechanisms of thiophenes

โœ Scribed by Jug, Karl; Schluff, Hans Peter


Book ID
126249261
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
677 KB
Volume
56
Category
Article
ISSN
0022-3263

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The photolysis of 2,3-bis(trifluoromethyl)thiophene gave an equilibrium mixture of 2,3-and 3,4-bis(trifluoromethyl)Dewar thiophenes, while that of 2,5-bis(trifluoromethyl)thiophene gave 2,4-bis(trifluoromethyl)thiophene, which seemed to be formed through an intermediate other than the Dewar form.

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The mechanism of the photoreaction of tetramethylene sulfone (TMSO,) was investigated by the semiempirical molecular orbital (MO) method SINDOl. The relevant low-lying potential energy surfaces, which were calculated with limited configuration interaction (CI), were studied by optimizing intermediat