Physico-Chemical Properties and DFT Calculations of 2-Methoxy – 4 - (Prop-1-En-1-Yl) Phenol (ISOEUGENOL) Using Gausssian Basis Set

Abstract

<p>Physico-chemical properties plays an important role in determining toxicity of a material hence were calculated using acdlab/chemsketch and the data predicted is generated using ACD/Labs Percepta Platform - PhysChem Module. Gaussian 09, RevisionA.01, software package was used for the theoretical quantum chemical calculations of 2-methoxy -4-(prop-1-en-1-yl) phenol commonly called Isoeugenol. DFT/B3LYP/6-311G (d, p) basis was used to perform geometric optimization and vibrational frequency determination of the molecule. The statistical thermochemical calculations of the molecule were done at DFT/B3LYP/6-311G (d, p) basis set to calculate the standard thermodynamic functions: heat capacity (CV), entropy (S) and Enthalpy (E). DFT/B3LYP/6-311G (d, p) basis set was used to calculate the various NLO properties like dipole moment (µ), mean linear polarizability (α), anisotropic polarizability (Δα), first order hyperpolarizability (β), second order hyperpolarizability (γ) in terms of x, y, z components for Isoeugenol (2-methoxy -4-(prop-1-en-1-yl) phenol. Same basis set was used to carry out Mulliken population analysis. UV-Visible absorption spectra, ECD spectra, electronic transitions, vertical excitation energies and oscillator strengths of Isoeugenol (2-methoxy -4-(prop-1-en-1-yl) phenol) were computed by Time Dependent DFT (TD-DFT) method using the same basis set. FMO analysis, Molecular electrostatic potential study was also done using the same basis set.</p>