The molecular structure and vibrational spectra of 4-bromo-2-(((5-methylpyridin-2-yl)imino)methyl)phenol by density functional method

• Published in: Journal of molecular structure 2019-03, Vol.1179, p.540-548
• Main Authors: Yabalak, Erdal, Dal, Hakan, Arslan, Hakan
• Format: Article
• Language: English
• Subjects: Ab-initio calculations; Density functional theory; Infrared spectrum; NBO; Schiff base derivatives; Vibrational frequencies
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.10.079

Density Functional Theory methods (BLYP, B3PW91, and B3LYP) with the 6-311G (d,p) basis set were used to calculate the molecular structure, vibrational frequencies and infrared intensities of the title compound. A comparison between the calculated geometric parameters and the corresponding single-crystal X-ray structure data of the title compound was performed. It was observed that the harmonic vibrations, calculated for this compound by the B3LYP/6-311G (d,p) method, are in good agreement with the experimental IR and Raman spectral data (RMSmol = 9.63). Also, the theoretical vibrational spectra of the title compound were evaluated by PEDs, using the SQM 2.0 program. Among the investigated methods, a general better performance of B3LYP was calculated by the aid of PAVF 1.0 program. [Display omitted] •FT-IR spectra of 4-bromo-2-(((5-methylpyridin-2-yl)imino)methyl)phenol were recorded.•Obtained experimental and theoretical FT-IR frequency values well-matched.•The molecular geometry and vibrational frequencies have been calculated using DFT.•6-311G (d,p) basis set in B3LYP/BLYP/B3PW91 levels was used for all the calculations.•B3LYP/6-311G (d,p) is the optimum method to calculate bond lengths and bond angles.