Experimental and DFT studies on the vibrational and electronic spectra of 9-anthracenemethanol

Vibrational spectral measurements were made for 9-anthracenemethanol. Optimized geometrical structure and harmonic vibration frequencies were computed based on ab initio and density functional theory B3LYP methods using 6-311G∗∗ and LANL2DZ basis sets. The equilibrium geometries got from all of the methods and basis were compared with X-ray diffraction results. The IR and UV–vis spectra of the title compound were computed using all of the methods and choose the most appropriate way to discuss. And the absorption spectra were calculated both in gas phase and in CH3CH2OH and CH3CN solution. The calculated results matched well with the experimental values. On the basis, the first excited state electronic transition energy has been calculated using time-dependent density functional theory.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► 9-Anthracenemethanol’s structural has determined by X-ray diffraction technique. ► The structure, vibration and electronic spectra of the title had been studied by DFT methods. ► The calculated results and the experimental values were compared.