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- W1971330794 abstract "The internal hydroxyl rotational potentials in ethanol, gauche-1-propanol and gauche,gauche-2-methyl-1-propanol have been studied with ab initio methods using 6-311G∗∗, 6-31G∗ and 6-31G∗ basis sets, respectively. At the Hartree-Fock (HF) level a trans orientation of the OH group represents the global minimum for all three molecules, but when electron correlation is included in the calculations at the MP2 level, a gauche form is the most stable rotamer. The gauche minima in ethanol occur for C-C-O-H torsion angles ± 62.4°. These are shifted to ±73.4° in 2-methyl-1-propanol and to +65.3° and −72.9° in 1-propanol. The variation of bond lengths and bond angles throughout the rotations have been monitored." @default.
- W1971330794 created "2016-06-24" @default.
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- W1971330794 date "1992-10-01" @default.
- W1971330794 modified "2023-09-27" @default.
- W1971330794 title "Ab initio study of the hydroxyl rotational potentials in ethanol, gauche-1-propanol and gauche,gauche-2-methyl-1-propanol" @default.
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- W1971330794 doi "https://doi.org/10.1016/0166-1280(92)85109-x" @default.
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