Exploring nonlinear optical properties in a hybrid dihydrogen phosphate system: an experimental and theoretical approach.

Abstract

The controlled slow evaporation process conducted at room temperature has produced a novel hybridmaterial denoted as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP](C5H14NO+, H2PO4-), synthesized through the solution growth method. X-ray crystallographyanalysis reveals a triclinic structure with a filling rate of P and a Z value of 2. This hybrid materialdisplays noteworthy absorption characteristics in the middle and far ultraviolet regions. UV-visiblespectroscopy further establishes its transparency in the visible and near-visible ultraviolet domains.FT-IR spectroscopy examines various vibration modes, elucidating their relationships with thefunctional groups within the structure. Two- and three-dimensional fingerprint maps, coupled withthree-dimensional crystal structures through Hirshfeld Surface Analysis, unveil the dominance of O•••Hand H•••H interactions in the structure, comprising 49.40% and 50.40%, respectively. Fingerprint plotsderived from the Hirshfeld surface assess the percentages of hydrogen bonding interactions, with80.6% attributed to a fragment patch. The experiment of antimicrobial efficacy of a synthesizedproduct, conducted in triplicate, demonstrated the synthesized product's potential antimicrobial activity. Hirshfeld surfaces are employed to investigate intermolecular hydrogen bonding, specifically withinsingle phosphate groups. The molecular structure of 2-HDETDHP was refined using single-crystal X-ray analysis, while itsoptical characteristics were examined through UV-visible spectroscopy. FT-IR spectroscopy isemployed for the assignment of molecular vibrations of functional groups in the affined structure. Quantum calculations were executed with the GAUSSIAN 09 software package at B3LYP/6-311Glevel of theory, to optimize the molecular geometries. The antimicrobial efficacy of a synthesized product was evaluated using the disc diffusion methodagainst antibiotic-resistant Candida albicans, Candida tropicalis, Aspergillus niger, Staphylococcusaureus, and Escherichia coli. Microorganisms were cultured on nutrient agar, and inhibition zoneswere measured after incubation, with streptomycin and amphotericin as positive controls.