STRUCTURAL, ELECTRONIC PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-IMINO-PROPENESELENOL BY QUANTUM CHEMICAL METHODS

In the present work, the molecular structure and intramolecular hydrogen bond energies conformers of 3-Imino-propeneselenol were investigated in both gas phase and water solution at MP2/6-311++G**, B3LYP/6-311++G**, and G2MP2 levels of theory. The calculated geometrical parameters and conformational analysis in gas phase showed that the IPS1 of this compound are more stable than the others. This stability is mainly due to the formation of a Se-H…N intramolecular hydrogen bond, which is assisted by π-electrons resonance. Hydrogen bond energy for H-bonded conformer was obtained from Espinosa method. The natural excess charge distribution and characterization of Se-H…N, respectively have been investigated by NBO and AIM analyses.