Vibrational (FT-Raman and FTIR) spectroscopic study, molecular structure, thermodynamic properties and non-linear optical properties of benzyl-3-oxopyperazine-1-carboxylate by density functional theory

Abstract

In this work, the new organic-inorganic hybrid molecule benzyl-3-oxopyperazine-1-carboxylate (B3O1C) has been investigated with experimental and theoretical studies. The titled molecule B3O1C has been examined by FT-IR and FT-Raman vibrational spectra in the region 4000–600 cm−1 and 4000–100 cm−1, respectively. Quantum chemical calculations of energies, geometrical structure and vibrational modes of stretching, bending and torsion are carried out by density functional theory (DFT) with B3LYP/6-311++G(d,p) and B3LYP/CCPVDZ basis sets. The experimental vibrational data is compared with the theoretical data. The thermodynamic parameters such as heat capacity, entropy and enthalpy at different temperatures are calculated by DFT calculations. Nonlinear optical (NLO) properties are also calculated by DFT Calculations. Gaussian09W and Gaussview 6.0 softwares are used for theoretical calculations.