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- W1964934793 abstract "Internal rotation in the compounds XCHCHOH, X CN, H and F, with the group X located trans to the oxygen atom has been studied using ab initio computational techniques with complete geometry optimisation. The relaxation of the molecular framework accompanying the torsional vibration is described and the significant changes in the internal rotation function around the CO bond which arise upon changing the group X discussed. The structure of the syn rotamer of ethenol itself, calculated with a variety of basis sets, is compared with the experimental geometry." @default.
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- W1964934793 date "1986-02-01" @default.
- W1964934793 modified "2023-09-26" @default.
- W1964934793 title "Internal Rotation in Simple Ethenols" @default.
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- W1964934793 doi "https://doi.org/10.1016/0022-2860(86)87014-4" @default.
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