Theoretical Study of the Inter- and Intramolecular hydrogen bonding interactions in some substituted ۷-formyl-۸-hydroxyquinoline

In the present study, effects of substituents and intramolecular hydrogen bonding interactions on stability of some hydrogen bonded complexes involving ۷-formyl-۸-hydroxyquinoline were investigated using computational quantum chemistry methods. Geometries of these molecular systems were optimized at the PBEKCIS/۶-۳۱۱++G(d,p) level of theory. The topological properties of electronic charge densities were intended by atoms in molecules (AIM) method at the above mentioned level using AIM۲۰۰۰ software. The population analysis was performed by natural bond orbital (NBO) method using NBO program. Results indicate that electron-donating and electron-withdrawing natures of the substituents and intramolecular hydrogen bonding interactions influence on stability of the complexes.

Keywords:

۷-formyl-۸-hydroxyquinoline , Intramolecular Hydrogen Bonding , substituent , AIM , NBO