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

H. Raissi, A. F. Jalbout, H. Farsi, B. Abbasi, A. De Leon, S. Moghiminia

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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.

Original languageEnglish
Pages (from-to)1609-1616
Number of pages8
JournalInternational Journal of Quantum Chemistry
Issue number7
StatePublished - 2009
Externally publishedYes


  • AIM
  • DFT
  • Electrons delocalization
  • Hydrogen bond strength
  • NBO
  • Theoretical calculations


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