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 (C 17 H 18 O 3 ) molecule were performed using 13 C and 1 H 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 ( µ total ), mean polarizability ( α ), anisotropy of the polarizability ( ∆α ) and first hyperpolarizability ( β 0 ) 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.