Hirshfeld surface analysis and quantum chemical study of molecular structure of phosphate

Abstract

ABSTRACT. In this present study, Density fuctional theoretical computations are performed at (B3LYP, PBEPBE), HF and MP2 level with 3-21G basis sets to derive optimized geometry and bonding features. The calculated geometrical parameters have been compared with experimental data. The intermolecular O–H…O and N–H…O hydrogen bonds are involved in crystal structure stabilization. An intramolecular O–H…N hydrogen bond is observed between the phosphate OH group and the N atom. Further, the molecular Hirshfeld surface analysis was carried out to reveal the nature of intermolecular contacts and the fingerprint plot provides the information about the percentage contribution and reveals that the O…H (44.1%) interactions have the major contribution to form the crystal. The Mulliken population analysis and the HOMO-LUMO energy gaps show that the molecule has a good stability and from the calculation, we conclude that the molecule is really hard materials.
 
 KEY WORDS: Energy gaps, Hydrogen bonds, Hirshfeld surface, Mulliken population, Phosphate
 
 Bull. Chem. Soc. Ethiop. 2021, 35(3), 625-638.
 DOI: https://dx.doi.org/10.4314/bcse.v35i3.13

Synthesis, crystal structure, DFT calculation and Hirshfeld surface analysis of N-(4-methyl phenyl)-2-(3-nitro-benzamido) benzamide

“…An input file for Hirshfeld surface visualization of the chemical was a crystallographic information file (CIF) generated from single-crystal X-ray diffraction to investigate the different interactions in the crystal structure of C21H17N3O4 compound, Hirshfeld surface analysis and Hirshfeld surface visualization [15], presentation of results fingerprint plots with dean de and di distances were generated from the crystal data were performed with the CrystalExplorer21 program [16].…”