A systematical study of alkyl substitution (H, CH3, C2H5) on amide and N-methyl amide are carried out. Method of density functional theory (DFT), wB97XD/aug-cc-pVDZ was applied to delineate the topological parameters of the substituted amides. Also, the substituted effect on vibrational frequencies were analyzed. Overall the topological parameters correlate to the electron donating ability of the substituted alkyl groups and affect the binding energy of their dimeric complexes. The main contribution on binding energy to the six kinds of dimeric complexes corresponds to electrostatic energy. However, as the substituted alkyl group gets larger, the contribution of dispersion energy gets higher. The electron donating ability will also elongate the C=O bond length and cause red-shift on the vibrational frequencies. Key words: ab initio calculations, density functional theory

Quantum computation of substituted effect on amide

251st National Meeting (2016)

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