Quantum chemical studies on 4-(2, 6-diphenylpyridin-4-yl) phenol: An electron transport and nonlinear optical molecule

The present article describes a combined experimental and computational study of 4-(2, 6-diphenylpyridin-4-yl) phenol, denoted as TAP. The TAP has been synthesized and characterized using IR, 1H NMR, and single crystal XRD analysis. Single crystal analysis showed that the crystal belongs to monoclinic system and P21/c space group. The existence of three phenyl rings in a plane is expected to show good NLO activity. Ab initio quantum chemical calculations on the title compound have been performed by density functional theory (DFT) using B3LYP method with 6-31G basis set. First order hyperpolarizability has been predicted, the molecule showed good SHG activity, suggesting that the title compound is a suitable organic NLO active material. Molecular Electrostatic Potential (MEP) analysis showed both electronegative and electropositive potential sites in the molecule. Topology of HOMO-LUMO showed a marked energy gap (3.07eV) indicating the possibility of the molecule to be used as electron transport material.