DFT investigation of role of N – H⋯O and N – H⋯π interactions in the stabilization of the hydrogen bonded complexes of anisole with aromatic amines

Theoretical investigations have been performed on hydrogen (H-) bonded complexes of two aromatic amines with anisole to investigate the effect of the methyl substituent on N - H⋯O and N - -H⋯π interactions. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses were done to elucidate the nature of H- bonding. In 1:1 complexes, the total interaction energy of N-methylaniline complex is higher than that of aniline complex. The existence of bond critical point between N-H of amine and oxygen of anisole confirms weak hydrogen bonding. The energy decomposition analysis showed the role of CT in stabilizing complexes.

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