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• W1979804545 abstract "Twelve conformers of substituted formamides, X–NHC(O)H, where X represents CH3, CH2F, CHF2 and CF3 were examined by ab initio calculations. The relatively small dipole moment of cis N-trifluoromethyl formamide (1.4 D) contributes to it being more stable than the trans conformer (4.8 D). The energy difference between these two conformers, calculated at the MP2/6-31+G∗ level of theory, is 1.4 kcal/mol. On the other hand, even though the cis and trans conformers of N-methyl formamide have similar dipole moments (4.8 and 4.5 D, respectively), the trans conformer is more stable than the cis conformer by 1.4 kcal/mol. A difference in dipole moments may not be the only factor to account for this energy difference. Since the distance between the carbonyl oxygen and the N-methyl substituent of trans N-methyl formamide is shorter than expected, a possible interaction exists between these two groups. Such an interaction would contribute to the unexpected stability of trans N-methyl formamide. For trans N-trifluoromethyl formamide, a similar type interaction between these two groups does not exist and the difference in dipole moment is the dominant factor that determines the most stable conformer. The results of a similar analysis of fluoromethyl formamide and difluoromethyl formamide are also discussed." @default.
• W1979804545 created "2016-06-24" @default.
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• W1979804545 date "2002-08-01" @default.
• W1979804545 modified "2023-10-16" @default.
• W1979804545 title "A theoretical analysis of substituted formamide conformers" @default.
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• W1979804545 doi "https://doi.org/10.1016/s0166-1280(02)00301-9" @default.
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