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

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 single crystal X-ray diffraction method. N-(Dicyclopropylmethylamino)-4,5-dihydro-1,3-oxazolium dihydrogenphosphate [10-CN@DP] crystallizes in triclinic system with space group P-1. The structural analysis supported a Hirshfeld surface structure indicates that most significant contributions to packing are from H…H (63.3%), H…O/O…H (32.2%) H…C/C…H (2.5%) contacts. Density functional theory geometry-optimized calculations were compared experimentally determined structure. Using same level imagine chemical reactivity charge distribution on molecule, used determine HOMO-LUMO energy gap density state (DOS) range, molecular electrostatic potential (MEP) image was drawn. Keywords: HOMO–LUMO, state, analysis, surface.