title: The molecular structure and vibrational spectra of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline.
abstract: The molecular structure, vibrational frequencies and intensities of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline were calculated by the Density Functional Theory methods (BLYP, B3PW91 and B3LYP) using the 6-31G(d,p) basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of optimized by B3LYP method (r=0.9825). The harmonic vibrations computed for this compound by the B3LYP/6-31G(d,p) method are in good agreement with the observed IR and Raman spectral data. The root mean square values error of the observed and calculated IR bands are found to be 9.80, 9.40 and 8.42 for B3LYP, B3PW91 and BLYP/6-31G(d,p) methods, respectively. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the SQM 2.0 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.
authors.affiliation: Mersin University, Faculty of Arts and Science, Department of Chemistry, Mersin TR-33343, Turkey.
authors.forename: Erdal
authors.initials: E
authors.lastname: Yabalak
authors.forename: Funda
authors.initials: F
authors.lastname: Günay
authors.forename: Veli T
authors.initials: VT
authors.lastname: Kasumov
authors.forename: Hakan
authors.initials: H
authors.lastname: Arslan
mesh_terms: D000627:Aminophenols / Q000737:chemistry*; D001597:Benzylidene Compounds / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D000627:Aminophenols; D001597:Benzylidene Compounds; C026729:4-aminophenol