title: Experimental and DFT studies on the vibrational and electronic spectra of 9-anthracenemethanol.
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 all of the methods and choose the most appropriate way to discuss. And the absorption spectra were calculated both in gas phase and in CH(3)CH(2)OH and CH(3)CN 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.
authors.affiliation: School of Chemical Engineering, Ningxia University, Ningxia 210094, People's Republic of China.
authors.forename: Shanshan
authors.initials: S
authors.lastname: Kou
authors.forename: Hu
authors.initials: H
authors.lastname: Zhou
authors.forename: Guodong
authors.initials: G
authors.lastname: Tang
authors.forename: Rongqing
authors.initials: R
authors.lastname: Li
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.forename: Jianying
authors.initials: J
authors.lastname: Zhao
authors.forename: Changmei
authors.initials: C
authors.lastname: Wei
mesh_terms: D000873:Anthracenes / Q000737:chemistry*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000873:Anthracenes; D012997:Solvents; C049587:9-hydroxymethylanthracene