Study of Density Functional Theory on Hydrogen Bonding Interaction of 7-Hydroxyquinoline-(MeOH)n (n = 1,2)

Abstract

7-Hydroxyquinoline-methanol interactions have been employed to investigate 7-HQ-(MeOH)_n (n = 1,2) complexes using density functional theory B3LYP method at 6-311G* basis, obtaining 8 and 10 minima of ground states for 7-hydroxyquinoline- methanol and 7-hydroxyquinoline-(methanol)₂ complexes, respectively. The fully optimized geometries and binding energies ΔE″ are reported, including corrections of the basis set superposition error and zero point energies for various stable points. The most stable configuration is the six-membered ring complex that consist of O–H¹···O and C–H···O H-bonds for 7-hydroxyquinoline- methanol complex. The most stable configuration is the complex that consists of three ring and five H-bonds for 7-hydroxyquinoline-( methanol)₂ complexes. Their corresponding binding energies are 26.85 and 65.60 kJ/mol, respectively, after the basis set superposition error and zero-point vibrational energy corrections.