Experimental and Theoretical Study of Hybrid Dihydrogen Phosphate System: Insights into Bulk Growth, Chemical Etching, Non-Linear Optical Properties, and Antimicrobial Activity

Abstract

The controlled slow evaporation process conducted at room temperature has yielded a novel hybrid material designated as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP] (C5H14NO+, H2PO4−), cultivated through the solution growth method. X-ray crystallography analysis indicates that the material adopts a triclinic structure with a filling rate of P\(\stackrel{-}{1}\)and a Z value of 2. This hybrid material exhibits significant absorption characteristics in the middle and far ultraviolet regions, UV-visible spectroscopy revealed that it remained transparent in the visible and near-visible ultraviolet domains. The various vibration modes were examined using FT-IR spectroscopy, and their relationships with the functional groups of the related structure were determined. Two- and three-dimensional fingerprint maps, along with three-dimensional using crystal Structures through Hirshfeld Surface Analysis, elucidate that O•••H and H•••H interactions dominate the structure, constituting the major proportions of 49.40% and 50.40%, respectively. Hirshfeld surfaces were employed to investigate intermolecular hydrogen bonding specifically within single phosphate groups. Fingerprint plots derived from the Hirshfeld surface were utilized to assess the pertinent percentages of hydrogen bonding interactions, with 80.6% of them being attributed to a fragment patch. This discovery holds potential implications for the future design and synthesis of large nonlinear optical (NLO) hybrid crystals.