Molecular structure, non linear optical, second order perturbation studies and thermodynamic properties of 2-(1-phenylethylidene) hydrazine carbaxamide by density functional theory

Rubarani P. Gangadharan, S. Sa

Abstract

The spectroscopic techniques and semi-empirical molecular calculations have been utilized to study the compound 2-(1-phenylethylidene) hydrazine carbaxamide (2PEHC). The solid phase Fourier Transform Infrared (FTIR) and Fourier Transform Raman (FTR) spectral analysis of 2PEHC is carried out along with density functional theory (DFT) calculations(B3LYP) with the 6-311++G(d,p) basis set. Detailed interpretation of the vibrational spectra of the compound has been made on the basis of the calculated potential energy distribution (PED). The individual atomic charges by NPA using B3LYP method are studied. A study on the Mulliken atomic charges, frontier molecular orbitals (HOMO–LUMO), molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment(μ) and the first hyperpolarizability (α) values of the investigated molecule were also computed.