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- W2085855158 abstract "Fully optimized geometries, obtained by a new ab initio gradient program, are reported for formamide, N-methylformamide, acetamide, and N-methylacetamide. Within the limits of comparing re with rs or rg structures, agreement with experiment is excellent. After a correction for systematic errors, true equilibrium structures are suggested for the four amides. The structural effects of N-methylation and C-methylation are discussed. It is believed that the re parameters obtained are as accurate as can be obtained by experiment and that the structural variations may be more reliable than the experimental values." @default.
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- W2085855158 date "1979-01-01" @default.
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- W2085855158 title "The geometry of some amides obtained from ab initio calculations" @default.
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- W2085855158 doi "https://doi.org/10.1016/0022-2860(79)80252-5" @default.
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