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An ab initio molecular orbital theory and density functional theory study of the conformational free energies of methyltetrahydro-2H-thiopyrans

✍ Scribed by F Freeman; W.J Hehre


Book ID
114141134
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
208 KB
Volume
529
Category
Article
ISSN
0166-1280

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Ab initio molecular orbital study of the
✍ Fillmore Freeman; Anna Phornvoranunt; Warren J. Hehre πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 107 KB πŸ‘ 1 views

Ab initio 6-31G \* and MP2/6-31G \* //6-31G \* methods were used to calculate the relative energies of the rotamers in the chair conformations of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes; CH 3 , C 2 H 5 , i-C 3 H 7 , t-C 4 H 9 , neo-C 5 H 11 , SiMe 3 ). The MP