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- W2022265194 abstract "The methyl rotational barriers for a series of N-methyl-substituted amides and thioamides have been calculated at the MP2/6-311+G** level. A comparison of the N-methylformamide and methyl formate barriers indicates that the H [bond] C(Me) [bond] N [bond] H eclipsed torsional arrangement destabilizes an amide by about 0.8 kcal/mol. A comparison of thioamides and amides showed the importance of steric repulsion between the sulfur and a methyl hydrogen in the Z-forms of the thioamides. The C [bond] N bond rotation transition states of the N,N-dimethyl amides have much larger methyl rotational barriers than found in the ground states. They can be attributed to the smaller CH(3)(-)N [bond] CH(3) bond angles in the transition states." @default.
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- W2022265194 date "2002-01-12" @default.
- W2022265194 modified "2023-10-15" @default.
- W2022265194 title "Methyl Rotational Barriers in Amides and Thioamides" @default.
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- W2022265194 doi "https://doi.org/10.1021/jo010817q" @default.
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