Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Quantum chemical calculations of (E)-3-(4-Hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl) prop-2-en-1-one[ HMHP-I] were carried out with DFT calculation using B3LYP/6-311++ G(d, p) basis set by Gaussian 09W. Geometrical parameters, vibrational analysis (FT-IR and Raman), C-13 NMR and 1H NMR (GIAO method) have been done for conforming the molecular structure. The molecular orbital calculations such as HOMO-LUMO energy gap, Mulliken population analysis and molecular electrostatic potential (MEP) surfaces have been calculated. The thermodynamic parameters such as heat capacity, entropy and enthalpy at different temperatures were calculated. (c) 2019 Elsevier Ltd. All rights reserved.