The molecular structure and vibrational spectra of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline

• The FT-IR and FT-Raman spectra of the title compound were studied.
• Optimal uniform scaling factors were calculated for the title compound.
• Observed IR and Raman spectra have been correlated with theoretical spectra.
• DFT calculations have been performed giving energies and optimized structures.
• A comparison with IR and Raman spectra of the title compound has been constructed.

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.

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