3 years ago

# Structural, spectroscopic and NLO features of the 4-chloro-1-naphthol

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.

Publisher URL: www.sciencedirect.com/science

DOI: S0022286017313480

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