Abstract
Abstract The analysis of the NLO properties of 4-methoxy-1-naphthol (4M1N) reveals that this molecule has the value of polarizability tensor, α, more than 340% greater than that obtained, at the same level of theory, for urea molecule. This improvement grows to 500% when the second-order hyperpolarizability is considered. Calculations performed within LR-PCM-B3LYP/6-311+G(3d,2p) model proved that embedding of 4M1N in the polymer matrix significantly improved these results suggesting applications of 4M1N as the cheap and effective NLO material. The molecule was also studied, both theoretically and experimentally, to determine its full vibrational characterisation and structural description. Calculations were performed with HF, MP2, SVWN and B3LYP methods, in two, varying in size, basis sets, to find optimized structures, conformational isomers and UV–VIS, IR and Raman spectra. The accordance of simulated oscillation and absorption spectra with experimental ones is very good; IR values are slightly red-shifted. NBO charge distribution analysis was made to generate frontier orbitals and find most reactive parts of the molecule.
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