Intramolecular hydrogen bonding in 3-imino-propenylamine: Theoretical investigations

Intramolecular H-bonds existing for derivatives of 3-iminopropenylamine have been studied using the B3LYP/6-311+ +G ^** level of theory. The nature of these interactions, known as resonance-assisted hydrogen bonds, has been discussed. Vibrational frequencies for α-derivatives were calculated at the same level of theory. The topological properties of the electron density distributions for N-H. . . N intramolecular bridges have been analyzed in terms of the Bader theory of atoms in molecules (AIM). Calculation for 3-imino-propenylamine derivatives in water solution were also carried out at B3LYP/6-311+ +G** level of theory. Finally, the analysis of hydrogen bond in this molecule and their derivatives by quantum theory of natural bond orbital methods fairly support the ab initio results.