Analysis of Molecular Structures, Spectroscopic Properties (FT-IR, Micro-Raman and UV-vis.) and Quantum Chemical Calculations of Free and Ligand Dimethyl Phenylphosphonite in Cd(II) Halide Complex

Abstract

In this study the molecular geometries, experimental vibrational and electronic absorption spectra and quantum chemical calculations of free dimethyl phenylphosphonite, (C8H11PO2), (with synonym, dimethoxyphenylphosphine or phenyldimethoxyphosphine) (Abbreviated as DMPP) and its [Cd(DMPP)].Cl2.H2O metal halide complex have been investigated by using elemental analysis, FT-IR, micro-Raman and UV-vis spectroscopies. The conformational analysis of free DMPP, the structures, vibrational wavenumbers and HOMO-LUMO and MEP analyses of the mentioned compounds have been computed by using DFT/B3LYP calculation method with 6-311++G(d,p) basis set for free DMMP molecule and DFT/B3LYP and DFT/M06-L methods with LanL2DZ basis set for [Cd(DMPP)].Cl2.H2O metal halide complex, in the ground state. The comparison of the observed fundamental vibrational frequencies with calculated results indicates that DFT/M06-L method is superior to the scaled DFT/B3LYP approach for the vibrational modes related to the metal atom of [Cd(DMPP)].Cl2.H2O metal halide complex