774
S. Kou et al. / Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 96 (2012) 768–775
Table 5
Computed excitation energies (EE), oscillator strengths (f), and electronic transition configurations for the compound.
Exp.
TD–B3LYP/LANL2DZ
PCM–CH3CN–TD–B3LYP/LANL2DZ
PCM–CH3CH2OH–TD–B3LYP/LANL2DZ
EE (eV)
f
Config.
EE (eV)
f
Config.
EE (eV)
f
Config.
383.4
385.3(3.22)
0.0850
H À 1 ? L + 1(12%)
H ? L(63%)
389.4(3.18)
0.1083
H À 1 ? L + 1(À11%)
H ? L(64%)
389.4(3.18)
0.1094
H À 1 ? L + 1(À11%)
H ? L(64%)
253.4(4.89)
0.1042
H À 3 ? L(35%)
H À 2 ? L(À23%)
H ? L + 1(À10%)
H ? L + 2(48%)
253.5(4.89)
0.1223
H À 3 ? L(35%)
H À 2 ? L(À23%)
H À 1 ? L(10%)
H ? L + 1(À11%)
H ? L + 2(48%)
245.2
237.0(5.23)
210.5(5.89)
1.8185
0.1138
H À 3 ? L(À17%)
H À 1 ? L(38%)
H ? L + 1(43%)
H À 6 ? L(27%)
H À 4 ? L(À25%)
H À 2 ? L + 2(À13%)
H À 1 ? L + 1(49%)
H ? L + 3(15%)
248.6(5.01)
210.8(5.88)
1.9861
0.1025
H À 3 ? L(24%)
247.5(5.00)
210.9(5.88)
1.9716
0.1013
H À 3 ? L(25%)
H À 1?L(À37%)
H ? L + 1(42%)
H À 6 ? L(À22%)
H À 5 ? L (29%)
H À 4 ? L (31%)
H À 1 ? L + 1(34%)
H À 1 ? L + 2(17%)
H ? L + 3(21%)
H À 1 ? L(À38%)
H ? L + 1(42%)
H À 6 ? L(À21%)
H À 5 ? L(28%)
H À 4 ? L(32%)
H À 1 ? L + 1(34%)
H À 1 ? L + 2(17%)
H ? L + 3(21%)
H ? L + 4(14%)
H ? L + 4(14%)
219.6
187.6(6.61)
0.1248
H À 8 ? L(18%)
191.3(6.48)
0.1340
H À 3 ? L + 2(38%
H À 2 ? L + 2(54%)
H À 1 ? L + 1(À12%)
191.3(6.48)
0.1377
H À 3 ? L + 2(38%
H À 2 ? L + 2(54%)
H À 1 ? L + 1(À12%)
H À 4 ? L + 3(À11%)
H À 3 ? L + 2(35%)
H À 2 ? L + 2(51%)
H À 1 ? L + 1(14%)
the expectation, the simulated spectrum with inclusion of the sol-
vent effect gives a better match-up result to the experimental va-
lue of 248.6 nm (5.00 eV) in CH3CH2OH and 247.5 nm (5.01 eV)
in CH3CN. The spectrums in the near ultraviolet area of the exper-
iment cannot display. Excitation energies, oscillator strengths and
the corresponding transitions compositions for the optical transi-
tion with f > 0.08 are reported in Table 5.
In Fig. 4, a very strong absorption peak appears at 238.7 nm by
the DFT method, and the experimental value is perfectly identical.
Four absorption peaks appear respectively at 330.5, 345.9, 363.8
and 383.4 nm in the experimental value, it shows the fine structure
of the complex, while there is only one absorption peak at
385.3 nm in the theoretical value. In addition, the maximum value
of the theoretical value and experimental value is perfectly
matched.
tion Office (Serial No. JH10-48) and the high level scientific
research project funds from Huaiyin Normal University (Serial
No. 11HSGJBZ14).
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9-Anthracenemethanol has been synthesized and characterized
by elemental analysis, FT-IR, FT-Raman, UV–vis and X-ray diffrac-
tion method. The equilibrium geometry, FT-IR, UV–vis spectra of
9-anthracenemethanol are calculated based on RHF and DFT meth-
ods using 6-311G⁄⁄ and LANL2DZ basis sets. The DFT methods give
more reasonable results than the RHF methods, the observed fre-
quencies are reproduced reasonably well by the DFT methods
and all the vibration models were vested, such as C–H, C–O, O–H
vibration modes and ring modes. The predicted electronic absorp-
tion spectra were achieved by TDDFT in gas phase and PCM–TDDFT
in CH3CH2OH and CH3CN solution. The experimental spectrum in
solution shows the strongest band centered at 244.5 nm in
CH3CH2OH and at 243.6 nm in CH3CN, respectively. The calculated
the strongest band centered at 248.6 nm in CH3CH2OH and
247.5 nm in CH3CN, respectively. In addition, the maximum value
of the theoretical value and experimental value is perfectly
matched.
Acknowledgements
This work was supported by the Jiangsu Postdoctoral Founda-
tion (Grant No. 1001010c), the funds from Jiangsu Province Educa-