LAUSR

Abstract C6H5Se-Na+ (generated in-situ by NaBH4 reduction of (C6H5Se)2) on reaction with bromo benzylacetate under N2 atmosphere results in the formation of phenylseleno benzylacetate (L) as viscous oil. Its complexes having the formula [ZnCl2(L)] (1), [CdCl2(L)] (2), [HgCl2(L)] (3) have been prepared. L and its complexes 1–3 were characterized on the basis of physico-chemical and spectral (FT-IR, Mass, 1H, 13C, DEPT 135° and 77Se NMR) studies. Powder XRD diffraction pattern revealed the crystalline nature of ligand and complexes 1–3. Heteroditopic ligand L (Se, O) ligates solely through Se and O in complexes 1–3 and adopts bidentate mode of coordination. Using DFT-based optimization of structures, bond length, bond angle, HOMO-LUMO energy gaps and molecular electrostatic potential maps (MEP) of L and complexes 1–3 were theoretically calculated at the B3LYP/LANL2DZ level of theory. HOMO-LUMO energy gap was calculated which allowed the calculation of relative properties like chemical hardness, chemical inertness, chemical potential, nucleophilicity and electrophilicity index of the synthesized products. Experimentally obtained results (IR and NMR) showed a good correlation with those of the theoretical ones.