Ab initio molecular orbital study of the conformational energies of 3-alkyltetrahydro-2H-pyrans
โ Scribed by F. Freeman; M.L. Kasner; W.J. Hehre
- Book ID
- 114143697
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 599 KB
- Volume
- 487
- Category
- Article
- ISSN
- 0166-1280
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๐ SIMILAR VOLUMES
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
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