Investigation of Hybrid Organic-Inorganic Dihydrogen Phosphate by Hirshfeld Surface Analysis and Quantum Chemical Analysis

Abstract

This present work undertakes the study of organic-inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room tem-perature and structurally studied by the single crystal X-ray diffraction method. N-(Dicyclopropylmethylamino)-4,5-dihydro-1,3-oxazolium dihydrogenphosphate [10-CN@DP] crystallizes in the triclinic system with the space group P-1. The X-ray structural analysis supported by a Hirshfeld surface analysis of the crystal structure indicates that the most significant contributions to the crystal packing are from H…H (63.3%), H…O/O…H (32.2%) and H…C/C…H (2.5%) contacts. Density functional theory geometry-optimized calculations were compared to the experimentally determined structure. Using the same level of theory to imagine the chemical reactivity and charge distribution on the molecule, used to determine the HOMO-LUMO energy gap and density of state (DOS) range, the molecular electrostatic potential (MEP) image was drawn. Keywords: HOMO–LUMO, density of state, Hirshfeld surface analysis, electrostatic potential surface.