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An ab initio molecular orbital study of the conformational energies of 2-alkyltetrahydro-2H-pyrans (tetrahydropyrans, oxacyclohexanes, oxanes)

✍ Scribed by F Freeman; J.A Kasner; M.L Kasner; W.J Hehre

Book ID: 114143409
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 462 KB
Volume: 496
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(98)00517-x

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Ab initio molecular orbital study of the

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

✍ F. Freeman; M.L. Kasner; W.J. Hehre 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 599 KB

An ab initio molecular orbital study of

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

✍ F. Freeman; A. Phornvoranunt; W.J. Hehre 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 326 KB

Ab initio molecular orbital study of the

Ab initio molecular orbital study of the conformational energies (−ΔG° or A values) of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

✍ Fillmore Freeman; Anna Phornvoranunt; Warren J. Hehre 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 107 KB 👁 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

An ab initio molecular orbital theory st

An ab initio molecular orbital theory study of the conformational free energies of 2-methyl-, 3-methyl-, and 4-methyltetrahydro-2H-pyran

✍ F. Freeman; M.L. Kasner; W.J. Hehre 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 118 KB

Molecular orbital study of the conformat

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

✍ Fillmore Freeman; Anna Phornvoranunt; Warren J. Hehre 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 128 KB 👁 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

An ab initio molecular orbital theory an

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

✍ F Freeman; W.J Hehre 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 208 KB