Synthesis and characterization of Cd (L-Proline)2 complex using vibrational spectroscopy and quantum chemical calculation

Abstract

In the present work, the Cd (L-Proline)2(CDLP) complex has been synthesized and characterized using vibrational spectroscopic techniques (Raman, SERS and FTIR) and NMR spectroscopy. The optimized molecular structure and vibrational wavenumbers of CDLP complex are calculated using the B3LYP/LANL2DZ model within the framework of Density Functional Theory (DFT). The effect of solvent on vibrational spectra of the complex is discussed using IEF PCM model.The calculated quantum chemical descriptors and the wavenumbers of CDLP are compared to its free ligand L-Proline (LP). The spectral differences, as well as the molecular properties of the complex are elucidated using DFT and spectroscopic analysis. The PED (Potential Energy Distribution) contributions of the vibrational modes are carried out using VEDA (Vibrational Energy Distribution Analysis) program. The NBO (Natural Bond Orbital) calculations are carried out to understand the charge transfer behaviour of the complex. The molecular docking study of Cd (L-Proline) 2 against 2YJA receptor shows the binding energy of -7.29 kcal/mol.