Exploring a solvated dimer of Gefitinib: a quantitative analysis.

Synthesis, characterization, crystal structures, Hirshfeld surface analysis and DFT computational studies of new Schiff Bases derived from Phenylhydrazine

Sonication-assisted synthesis of new Schiff bases derived from 3-ethoxysalicylaldehyde: Crystal structure determination, Hirshfeld surface analysis, theoretical calculations and spectroscopic studies

Structural and optical properties of salicyl-N-methyl-4-stilbazolium tosylate: Thermal, DFT, MEP and Hirshfeld surface analysis

Crystal structure, DFT studies, Hirshfeld surface and energy framework analysis of 4-(5-nitro-thiophen-2-yl)-pyrrolo [1, 2-a] quinoxaline: A potential SARS-CoV-2 main protease inhibitor

Synthesis, single crystal structure determinations, Hirshfeld surface analysis, crystal voids, interaction energies, and density functional theory studies of functionalized 1,3-thiazoles

Methyl 4-hydroxybenzoate, commonly known as methyl paraben, is an anti-microbial agent used in cosmetics and personal-care products, and as a food preservative. In this study, the single crystal X-ray structure of methyl 4-hydroxybenzoate was determined at 120 K. The crystal structure comprises three methyl 4-hydroxybenzoate molecules condensed to a 3D framework via extensive intermolecular hydrogen bonding. Hirshfeld surface analysis was performed to determine the intermolecular interactions and the crystal packing. In addition, computational calculations of methyl 4-hydroxybenzoate were obtained using the Gaussian 09W program, and by quantum mechanical methods, Hartree Fock (HF) and Density Functional Theory (DFT) with the 6–311G(d,p) basis set. The experimental FT-IR spectrum strongly correlated with the computed vibrational spectra (R2 = 0.995). The energies of the frontier orbitals, HOMO and LUMO, were used to calculate the chemical quantum parameters. The lower band gap value (ΔE) indicates the molecular determinants underlying the known pharmaceutical activity of the molecule.

Herein, a new Ni(II) carboxylate polymer, [Ni(Pyr).4H 2 O]Phth , is synthesized by the reaction of NiSO 4 .7H 2 O with equimolar amounts of phthalic acid (PhthH 2 ) as the counter-anion and pyrazine (Pyr) as an ancillary ligand in aqueous media. The crystal structure of [Ni(Pyr).4H 2 O]Phth is investigated by single crystal X-rays diffraction analysis, which inferred the ionic nature of the complex. In cation, the Ni-center is coordinated by two pyrazine rings and four water molecules to form an octahedral coordination geometry. The crystal structure exists as a one-dimensional polymeric structure. The crystal packing is stabilized by OH O and CH O bonding. The non-covalent interactions are investigated by Hirshfeld surface analysis. The enrichment ratio delivers the tendency of the interaction of the pair of chemical moieties, which are involved in the packing of crystals. Moreover, void analysis is executed to look at the packing efficiency, which helps in predicting the mechanical response of the compound.

Solvothermal self-assembly of a novel metal-organic square grid complex using a biscarbohydrazone ligand building block: Crystal structures, Hirshfeld and void surface analyses, band gap calculations and DFT studies

A new organic–inorganic hybrid material of formula (C10H15N2)7 Sb2Cl10 Sb2Cl9 (SbCl5)2 SbCl4 2Cl·7H2O was synthesized and characterized by an X-ray diffraction analysis. It crystallizes in the triclinic system with the P $$\bar{1}$$ space group and the following unit cell parameters a = 11.8127(3) A, b = 15.7557(4) A, c = 35.4511(8) A, α = 89.409(1)°, β = 84.04(1)°, γ = 71.116(1)°, Z = 2 and V = 6207.3(3) A3. The examination of the structure shows that the two dimensional frameworks are produced by O–H Cl, N–H⋯Cl and N–H⋯O hydrogen bonding. In addition, the most important features of crystal packing and intermolecular interactions in the title complex were quantified via Hirshfeld surface analysis. Differential scanning calorimetry has revealed a dehydration phenomenon at around 348 K. The investigation of the antioxidant activity of the title compound was carried out using the 2,2-diphenyl-1-picrylhydrazyl and ferrous iron chelating methods.

Synthesis, crystallographic structure, DFT computational studies and Hirschfeld surface analysis of a new tetranuclear anionic bromobismuthate(III): [C12H20N2]2Bi4Br16•2H2O

Synthesis, single crystal X-ray structure determination, Hirshfeld surface analysis, interaction energies, and density functional theory calculations of N,N'-(cyclohexane-1,4-dicarbonothioyl)bis(4-methylbenzamide)

New polymorph of N-benzoyl-morpholine-4-carbothioamide with ten crystallographically independent molecules in the asymmetric unit: Crystal structure, Hirshfeld surface analysis and Density functional theory calculations

Isomeric nitro substituted symmetrical benzamides: Crystal Structures, Hirshfeld surface analysis, 3D energy frameworks, DNA binding and cell line studies

Synthesis, crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinecarbothioamide

Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores