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The work aimed to explore the structure-property relations of 6-methoxy-2-naphthaldehyde (MN) and its second harmonic generation efficiency through spectroscopic characterization and quantum chemical computations. The structural characterization of the compound has been done by FT-IR, FT-Raman and its electronic transitions were observed through UV-vis excitation spectrum. The observed peak at 3335 cm − 1 corresponding to the hydrogen-bonded OH bond in the FT-IR spectrum of MN confirms the dimer formation through the aldehyde group. Hence, stacking dimer as well as dimer models through hydrogen bonds were proposed. The prominent bands in the observed UV-vis spectrum of MN are reproduced well using TD-DFT calculation. The quantum chemical calculation was performed to get insightful information on the structure at the atomic level. The quantum topological atoms in molecules were used to illustrate the molecular interactions in all the dimer models. Moreover, the Kurtz-Perry technique was employed to identify the molecule's efficiency as a second harmonic generator and the experimental results are validated through theoretical computations. The signal voltage of MN is about 54 mV and is 4.5 times greater than that of the KDP reference material.

Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde