Add time:07/28/2019         Source:sciencedirect.com

A novel 3-((2-chlorophenyl)(piperidin-1-yl)methyl)-4-hydroxy-1-phenylquinolin-2(1H)-one was synthesized using Michael addition of secondary amine to the α, β-unsaturated carbonyl compound which was formed during the reaction. The crystal structure was studied by X-ray crystallography. Molecular geometry, first order hyperpolarizability, molecular electrostatic potential and vibrational analysis was carried out by using density functional theory (DFT/B3LYP) method with 6-31G (d,p) as basis set. Calculated 13C NMR and 1H NMR chemical shift values and vibrational wavenumbers showed good agreement with the experimental data. X-ray study confirmed that each molecule interacts with other molecule through CH⋯O, CC⋯Cl and CH ….C interactions. Conformational analysis of the molecule was studied by DFT/6-31G (d, p) method. Increment in wavenumber has been confirmed by AIM calculation. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Local reactivity descriptors were calculated to explain the chemically reactive site in the molecule. Electronic absorption spectrum has been predicted and found agreement with the experimental one. Intramolecular interactions were analyzed by AIM approach. In addition, thermodynamic properties were investigated using theoretical calculations.

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