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Ab initio molecular orbital study of the conformational energies of 3-alkyltetrahydro-2H-pyrans

โœ 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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๐Ÿ“œ SIMILAR VOLUMES


Ab initio molecular orbital study of the
โœ Fillmore Freeman; Anna Phornvoranunt; Warren J. Hehre ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 107 KB ๐Ÿ‘ 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

Molecular orbital study of the conformat
โœ Fillmore Freeman; Anna Phornvoranunt; Warren J. Hehre ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 128 KB ๐Ÿ‘ 1 views

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