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

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.v35i3.1

2-Hydr­oxy-10-phenacyl­pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione

The title compound, C20H18N2O4, consists of a benzodiazepinedione system fused to a pyrrole system. The seven-membered ring adopts a boat-shaped conformation (with the methine C atom as the prow); the five-membered ring adopts an enveloped-shaped conformation (with the hydr­oxy-bearing C atom as the flap). In the crystal, the hydr­oxy group is hydrogen bonded to the carbonyl O atom of an adjacent mol­ecule, generating a zigzag chain

2-Hydr­oxy-10-propargylpyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione monohydrate

The title compound, C15H14N2O3·H2O, consists of a benzodiazepinedione system fused to a pyrrole system. The seven-membered ring adopts a boat-shaped conformation (with the methine C atom as the prow); the five-membered ring adopts an enveloped-shaped conformation (with the hydr­oxy-bearing C atom as the flap). In the crystal, adjacent mol­ecules are linked by O—H⋯O hydrogen bonds into sheets parallel to (102). In addition, Cacetyl­inic—H⋯O hydrogen bonds occur

1,3-Dibenzyl-2-methylbenzimidazolium chloride

The cation of the title salt, C(22)H(21)N(2)(+)center dot Cl(-), contains a planar benzimidazolium unit (r.m.s. deviation = 0.02 A); the phenyl rings of the benzyl substituents form dihedral angles of 68.2 (1) and 79.7 (1)degrees with the plane of the benzimidazolium fragment

6-Bromo-1,3-dimethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one

The non-H atoms of the two independent molecules in the asymmetric unit of the title compound, C(8)H(8)BrN(3)O, are planar (r.m.s. deviations = 0.015 and 0.019 A). In the crystal, the molecules are linked into a zigzag chain along the c axis by C-H...O hydrogen bonds

4-Allyl-6-bromo-2-phenyl-4H-imidazo[4,5-b]pyridine monohydrate

In the molecule of the title compound, C(15)H(12)BrN(3)center dot H(2)O, the phenyl ring is coplanar with the imidazopyridine ring system [dihedral angle = 0.4 (1)degrees]. The water molecule is disordered over two positions with occupancies of 0.58 (1) and 0.42 (1), and it is linked to the main molecule via an O-H...N hydrogen bond

Ethyl 2-hydroxy-5,11-dioxopyrrolo[2,1-c][1,4]benzodiazepine-10-acetate

The title compound, C16H18N2O5, consists of a benzodiazepinedione system fused to a pyrrole system. The seven-membered ring adopts a boat-shaped conformation (with the methine C atom as the prow); the five-membered ring adopts an enveloped-shaped conformation (with the hydroxy-bearing C atom as the flap). The hydroxy group is hydrogen bonded to the carbonyl O atom of an adjacent molecule generating a zigzag chain in the crystal structure