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An ab initio molecular orbital study of the conformational energies of 3-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

✍ Scribed by F. Freeman; A. Phornvoranunt; W.J. Hehre

Book ID: 114143722
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 326 KB
Volume: 492
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(99)00168-2

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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

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Molecular orbital study of the conformational energies (−ΔG° or A values) of 2-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

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Ab initio 6-31G\* and MP2/6-31G\*// 6-31G\* methods and density functional (pBPDN\*\*) theory were used to calculate the geometries and relative energies of the chair, boat, and twist-boat conformations of tetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes). The chair conforma

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