Spectroscopic, quantum chemical calculation and NLO properties of 1,4-benzenedimethanol and its water complexes

The optimized structural parameters of the benzenedimethanol (BDM) were computationally obtained at the DFT/B3LYP level. Using NBO analysis, the molecule’s stability, intra- and intermolecular hydrogen bonding, and the hyperconjugative interaction of BDM and its water complexes were also examined. Molecular electrostatic potential analysis has identified the chemical reactivity locations. The intermolecular interactions in the BDM were confirmed by Hirshfeld surface analysis. The molecule’s chemical stability is indicated by the calculated HOMO and LUMO energies. The stable conformation of BDM has been identified by potential energy surface scan analysis. The orange-red color emission was observed by fluorescence study. Vibrational frequencies were computed and compared with FT-IR and FT-Raman spectrum data from experiments. The compound’s UV–visible spectrum was captured and examined. The first order hyperpolarisability (β) and related properties (α₀, ∆α, γ) of BDM and its water complexes were calculated. The Z-scan approach was utilized to determine the third-order NLO parameter of the BDM molecule.