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

(Diamino­methyl­idene)sulfonium chloride–thio­urea (3/2)

The asymetric unit of the title salt, 3CH5N2S+·3Cl−·2CH4N2S, contains two mol­ecules of thio­urea, three (diamino­methyl­idene)sulfonium cations and three chloride anions. The crystal packing is stabilized by N—H⋯Cl, N—H⋯S, S—H⋯Cl and S—H⋯S hydrogen bonds, forming a three-dimensional network

5-(Pyridin-4-ylmeth­yl)-1H-pyrazolo­[3,4-d]pyrimidin-4(5H)-one

In the title compound, C11H9N5O, the pyrazolo­pyrimidin-4-one ring system is almost planar, with a maximum deviation of 0.0546 (13) Å for the O atom. The crystal packing is stabilized by inter­molecular N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds. In addition, π–π stacking is found between the pyridine ring and the pyrazolo­pyrimidin-4-one ring systems, with centroid–centroid distances in the range 3.9627 (12)–4.6781 (12) Å

Diethyl 2-{(dibenzyl­amino)[4-(trifluoro­meth­yl)phen­yl]meth­yl}malonate

The asymmetric unit of the title compound, C29H30F3NO4, contains two independent mol­ecules. In each independent mol­ecule, one of two terminal ethyl groups is disordered over two conformations: the occupancies of major components were fixed at 0.53 and 0.64 in the two mol­ecules. In the crystal structure, weak inter­molecular C—H⋯O hydrogen bonds link mol­ecules into chains propagating along [10]

4-tert-Butyl-4′-(4-meth­oxy­phen­yl)-3′-(4-methyl­phen­yl)-1,2,3,4-tetra­hydro­spiro­[naphthalene-2,5′(4′H)-1,2-oxazol]-1-one

In the title compound, C30H31NO3, the tolyl ring is almost coplanar with the isoxazole ring [dihedral angle = 12.51 (7)°], whereas the meth­oxy­phenyl ring is almost perpendicular to the isoxazole ring [dihedral angle = 89.77 (5)°]. In the crystal, mol­ecules are connected through C—H⋯O hydrogen bonds, forming chains running along the a axis

Ethyl 2-amino-4-phenyl-4H-1-benzo­thieno[3,2-b]pyran-3-carboxyl­ate

The title heterocyclic compound, C20H17NO3S, was synthesized by condensation of ethyl cyano­acetate with (Z)-2-benzyl­idenebenzo[b]thio­phen-3(2H)-one in the presence of a basic catalyst in ethanol. The phenyl and ester groups make dihedral angles of 77.67 (6) and 8.52 (6)°, respectively, with the benzothienopyran ring system [maximum r.m.s. deviation = 0.1177 (13) Å]. In the crystal, centrosymmetric dimers are formed through pairs of N—H⋯O hydrogen bonds between the amine and ester groups. Inter­molecular C—H⋯N hydrogen bonds and C—H⋯π inter­actions involving the thio­phene ring are also observed

6-Nitro-2,3-dihydro-1H-pyrrolo­[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione

In the two mol­ecules of the asymmetric unit of the title compound, C12H11N3O4, the seven-membered diazepine ring adopts a boat conformation (with the two phenyl­ene C atoms representing the stern and the methine C atom the prow). The five-membered pyrrole ring, which has an envelope conformation, makes dihedral angles of 60.47 (10) and 54.69 (9)° with the benzene ring of the benzodiazepine unit in the two mol­ecules. In the crystal, inter­molecular N—H⋯O hydrogen bonds and π–π stacking inter­actions [centroid–centroid distance = 3.8023 (7)–3.8946 (7) Å] lead to the formation of a three-dimensional framework

1-(1-Decyl-2-oxoindolin-3-yl­idene)thio­semicarbazide

In the title 1-alkyl­isatin 3-thio­semicarbazone, C19H28N4OS, the imine C=N bond has a Z configuration, whereas the N—N—C=S unit has an E conformation. In the crystal, mol­ecules are connected by N—H⋯O hydrogen bonds, forming zigzag chains running along the b axis

1-Allyl-4-(1,3-benzothia­zol-2-yl)-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one

The title compound, C20H17N3OS, is a 1H-pyrazol-3(2H)-one having aromatic 4-(1,3-benzothia­zol-2-yl)- and 2-phenyl substituents. The five-membered ring and fused ring system are planar, the r.m.s. deviations being 0.021 and 0.005 Å, respectively. The five-membered ring is aligned at 7.9 (2)° with respect to the fused-ring system. The allyl and phenyl parts of the mol­ecule are both disordered over two positions in a 1:1 ratio. Weak inter­molecular C—H⋯O hydrogen bonding is present in the crystal structure