Abstract The IR and Raman spectra of the 4-chloro-1-naphthol (4C1N) recorded for a solid phase, in the range 4000–500 cm −1 and 4000–100 cm −1 respectively, are compared with the results of DFT B3LYP/6-311 + G(3d,2p) calculations. Theoretical spectra, after standard scaling procedure, fit the experimental ones very well – RMS are 7.61 cm −1 and 4.98 cm −1 . PED analysis allows to the description of the observed vibrations. A location and character of the particular deformations agree well with those reported for the similar aromatic compounds. A UV-VIS spectrum recorded for a 4C1N solution in tetrahydrofuran is perfectly reproduced by TD-DFT calculations results with the same functional and basis set as indicated above. On the other hand, MP2-CIS results work very badly. The calculated values of the components of the polarizability and two first hyperpolarizabilities ( β , γ ) tensors, significantly greater than these for urea, reveal that 4C1N may be considered as promising NLO material.

中文翻译：

---

4-chloro-1-naphthol 的结构、光谱和 NLO 特征

摘要 分别在 4000-500 cm -1 和 4000-100 cm -1 范围内记录的 4-氯-1-萘酚 (4C1N) 的 IR 和拉曼光谱与 DFT B3LYP 的结果进行了比较/6-311 + G(3d,2p) 计算。理论光谱，经过标准缩放程序后，非常适合实验光谱——RMS 为 7.61 cm -1 和 4.98 cm -1 。PED 分析允许描述观察到的振动。特定变形的位置和特征与类似芳香族化合物的报道一致。TD-DFT 计算结果完美再现了四氢呋喃中 4C1N 溶液的 UV-VIS 光谱，其具有与上述相同的功能和基组。另一方面，MP2-CIS 结果非常糟糕。