Experimental (FT-IR, Raman and NMR) and Theoretical (B3LYP, B3PW91, M06-2X and CAM-B3LYP) Analyses of PTert-Butylphenyl Salicylate

Abstract

The spectroscopic investigations of p-tert-butylphenyl salicylate (C17H18O3) molecule were performed using 13C and 1H NMR chemical shifts, FT-IR and Raman spectroscopies. Molecular geometric optimizations, vibrational frequencies, Carbon-13 and Proton NMR chemical shifts (in vacuum and chloroform), HOMO-LUMO properties, natural bond orbital (NBO) analysis, nonlinear optical properties and thermodynamic parameters of p-tert-butylphenyl salicylate molecule was studied using B3LYP, B3PW91, M06-2X and CAM-B3LYP functionals in DFT method at the 6-311++G(d,p) basis set. NBO analysis was carried out to investigate the intramolecular hyrogen bonding (O-H...O) in the title molecule. Some of the molecular properties such as ionization potential (I), electron affinity (A), chemical hardness (h), chemical softness (z), electronegativity (χ), chemical potential (μ) and electrophilicity index (w) parameters were determined via HOMO and LUMO energies of the title molecule. Also, quantum chemical computations were performed to determine the dipole moment (µtotal), mean polarizability (α), anisotropy of the polarizability (∆α) and first hyperpolarizability (β0) values. Thermochemical properties of the title molecule were investigated with the aforementioned calculation levels. The recorded experimental spectroscopic results were found to be in good agreement with the computed data.