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

Authors : Nuri Öztürk, Tuba Özdemir, Yelda Bingöl Alpaslan, Halil Gokce, Gökhan Alpaslan

Pages : 56-73

Doi:10.30516/bilgesci.354763

View : 29 | Download : 9

Publication Date : 2018-03-25

Article Type : Research Paper

Abstract :The spectroscopic investigations of p-tert-butylphenyl salicylate insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(in vacuum and chloroform);, HOMO-LUMO properties, natural bond orbital insert ignore into journalissuearticles values(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++Ginsert ignore into journalissuearticles values(d,p); basis set. NBO analysis was carried out to investigate the intramolecular hyrogen bonding insert ignore into journalissuearticles values(O-H ... O); in the title molecule. Some of the molecular properties such as ionization potential insert ignore into journalissuearticles values( I );, electron affinity insert ignore into journalissuearticles values( A );, chemical hardness insert ignore into journalissuearticles values( h );, chemical softness insert ignore into journalissuearticles values( z );, electronegativity insert ignore into journalissuearticles values( χ );, chemical potential insert ignore into journalissuearticles values( μ ); and electrophilicity index insert ignore into journalissuearticles values( w ); parameters were determined via HOMO and LUMO energies of the title molecule. Also, quantum chemical computations were performed to determine the dipole moment insert ignore into journalissuearticles values( µ total );, mean polarizability insert ignore into journalissuearticles values( α );, anisotropy of the polarizability insert ignore into journalissuearticles values( ∆α ); and first hyperpolarizability insert ignore into journalissuearticles values( 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.
Keywords : NMR chemical shifts, NLO properites, Thermodynamic properties, P tert butylphenyl salicylate, Vibrational spectroscopy