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

S Kou, H Zhou, G Tang, R Li, Y Zhang, J Zhao…

Index: Kou, Shanshan; Zhou, Hu; Tang, Guodong; Li, Rongqing; Zhang, Yu; Zhao, Jianying; Wei, Changmei Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2012 , vol. 96, p. 768 - 775

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Citation Number: 3

Abstract

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 ...