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• W2000571254 abstract "The planarity of acetamides 1a–3a, thioacetamides 4a–6a, and selenoacetamides 7a–9a, R1R2NC(=E)CH3 where E = O, S, Se, and R1, R2 = H or CH3, was investigated using theoretical calculations at the density functional theory (DFT) level. The calculations showed that the methyl substitution on nitrogen and the change from the amide moiety (NCO) to NCS or NCSe group increased the double bond character of the NC bond. In other words, the planarity of these compounds (1a–9a) increases in the order NH2 < NHCH3 < N(CH3)2 and O < S < Se. The calculations of bending energy suggest that the planar geometry represents the lowest energy conformation for all compounds investigated in this work. N,N-Dimethyl-selenoacetamide (9a), (CH3)2NC(Se) CH3, has the largest bending energy of 10.37 kcal/mol, which suggests that it possesses the greatest planarity among the compounds 1a–9a. However, the solid phase molecular structure of 9a was found to be slightly nonplanar by X-ray crystallography. The slight nonplanarity observed experimentally is very likely the consequence of intermolecular interactions arising within the crystal packing. © 2002 Wiley Periodicals, Inc. Heteroatom Chem 13:380–386, 2002; Published online in Wiley Interscience (www.interscience.wiley.com). DOI 10.1002/hc.10056" @default.
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• W2000571254 date "2002-01-01" @default.
• W2000571254 modified "2023-10-06" @default.
• W2000571254 title "Planarity of acetamides, thioacetamides, and selenoacetamides: Crystal structure ofN,N-dimethylselenoacetamide" @default.
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• W2000571254 doi "https://doi.org/10.1002/hc.10056" @default.
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