Add time:07/13/2019         Source:sciencedirect.com

Density Functional Theory (DFT) approach has become one of the most cost effective means to investigate upon the molecular structure and vibrational spectrum and are finding widespread use in the applications related to biological systems. Investigations (experimental and theoretical) on the molecular structure, electronic and vibrational characteristics of N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide are reported in this work. DFT/B3LYP method was used to obtain the vibrational frequencies using 6-311++G (d,p) basis set. On comparison, experimental FT-IR and FT-Raman spectral data were in good agreement with the results obtained from computational methods. The complete optimization of the molecular equilibrium geometry of the title compound was carried out. Quantum chemical calculations of the equilibrium geometry and the complete vibrational assignments of wavenumbers using potential energy distribution (PED) were carried out. HOMO-LUMO energy gap was found to be 4.75eV. The stability and charge delocalization of the title molecule were studied by Natural Bond Orbital (NBO) analysis. Non Linear Optical (NLO) behavior in terms of first order hyperpolarizability and dipole moment which was found to be 1.3 × 10−30 e.s.u and 2.36D respectively. Molecular Electrostatic Potential (MEP) was mapped. Thermodynamic properties of the title molecule were studied and the correlations with temperatures were analyzed. Molecular Docking studies were carried out for the title compound.

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