Ab initio molecular orbital study of energies and conformers of 3,4-dihydro-1,2-dithiin, 3,6-dihydro-1,2-dithiin, 4H-1,3-dithiin, and 2,3-dihydro-1,4-dithiin

Autor: Choonsun Lee, Warren J. Hehre, Henry N. Po, Fillmore Freeman
Rok vydání: 1998
Předmět:
Zdroj: Journal of Computational Chemistry. 19:1064-1071
ISSN: 1096-987X
0192-8651
DOI: 10.1002/(sici)1096-987x(19980715)19:9<1064::aid-jcc7>3.0.co;2-o
Popis: Optimized geometries and energies for 3,4-dihydro-1,2-dithiin (1), 3,6-dihydro-1,2-dithiin (2), 4H-1,3-dithiin (3), and 2,3-dihydro-1,4-dithiin (4) were calculated using ab initio 6-31G* and MP2/6-31G*//6-31G* methods. At the MP2/6-31G*//6-31G* level, the half-chair conformer of 4 is more stable than those of 1, 2, and 3 by 2.5, 3.5, and 3.6 kcal/mol, respectively. The half-chair conformers of 1, 2, 3, and 4 are 2.9, 7.1, 2.0, and 5.6 kcal/mol, respectively, more stable than their boat conformers. The calculated half-chair structures of 1–4 are compared with the calculated chair conformer of cyclohexane and the half-chair structures for cyclohexene, 3,4-dihydro-1,2-dioxin (5), 3,6-dihydro-1,2-dioxin (6), 4H-1,3-dioxin (7), and 2,3-dihydro-1,4-dioxin (8). © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1064–1071, 1998
Databáze: OpenAIRE
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