Li Zun-yun, Chen Dong-ming, He Tian-jing, Liu Fan-chen
Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China.
J Phys Chem A. 2007 Jun 7;111(22):4767-75. doi: 10.1021/jp070662b. Epub 2007 May 15.
The normal and UV near-resonance Raman (UVRR) spectra of 1,1'-bi-2-naphthol (BN) in basic solution were measured and analyzed. Density functional theory (DFT) calculations were carried out to study the ground state geometry structure, vibrational frequencies nu, off-resonance Raman intensities I, and depolarization ratios rho of 1,1'-bi-2-naphtholate dianion (BN(2-)). On the basis of the calculated and experimental results of nu, I, and rho, the observed Raman bands were assigned in detail. The 1612 cm(-1) Raman band of BN in basic solution was found dramatically enhanced in the UV resonance Raman spectrum in comparison with the normal Raman spectrum. Analyzing the depolarization ratios of the 1366 and 1612 cm(-1) bands in the RR spectra manifests that both the symmetric and antisymmetric parts of transition polarizabilities contribute to the 1366 cm(-1) band, but that only the symmetric part contributes to the 1612 cm(-1) band.
测量并分析了1,1'-联-2-萘酚（BN）在碱性溶液中的常规拉曼光谱和紫外近共振拉曼光谱（UVRR）。进行了密度泛函理论（DFT）计算，以研究1,1'-联-2-萘酚二价阴离子（BN(2-)）的基态几何结构、振动频率ν、非共振拉曼强度I和退偏比ρ。基于ν、I和ρ的计算结果与实验结果，对观测到的拉曼谱带进行了详细归属。发现与常规拉曼光谱相比，碱性溶液中BN的1612 cm(-1)拉曼谱带在紫外共振拉曼光谱中显著增强。对共振拉曼光谱中1366和1612 cm(-1)谱带的退偏比进行分析表明，跃迁极化率的对称部分和反对称部分都对1366 cm(-1)谱带有贡献，但只有对称部分对1612 cm(-1)谱带有贡献。
