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- W2007369531 abstract "Abstract A molecular mechanics force field for conformational and vibrational studies on thioaldehydes, thiones, dithioacids and dithioesters is developed. The resulting force field reproduces molecular structures adequately and provides a good fit for energy differences between conformers and barriers to internal rotation for a large number of thiocarbonyl molecules. In addition, vibrational frequencies are calculated in reasonable agreement with available experimental data." @default.
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- W2007369531 date "1989-09-01" @default.
- W2007369531 modified "2023-09-25" @default.
- W2007369531 title "A molecular mechanics force field for conformational analysis of simple thiocarbonyl compounds" @default.
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- W2007369531 doi "https://doi.org/10.1016/0022-2860(89)85068-9" @default.
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