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In this paper, the compound (E)‐N‐(3,5‐dimethylphenyl)‐2‐(3‐chlorobenzylidene)thiosemicarb‐azone was synthesized and characterized by elemental analysis, Fourier transform infrared (FT‐IR), 1H nuclear magnetic resonance (NMR), 13C NMR. The crystal structure was determined by single‐crystal X‐ray diffraction tool, indicating that the compound belongs to the orthorhombic crystal system of the Fdd2 space group, where a = 14.0472(12) Å, b = 57.148(4) Å, c = 7.9633(6) Å, the chemical formula is C16H16ClN3S, Mr = 317.83, V = 6392.7(9) Å3, Z = 16, Dc = 1.321 Mg/m3, F(000) = 2656, R = 0.0339, wR = 0.0903. Analysis of crystal data shows that the molecular conformation has good planarity. Hirshfeld surface and two‐dimensional (2D) fingerprints were used to analyze the intermolecular hydrogen bonds. In addition, a more comprehensive theoretical calculation studies were carried out on synthetic compound, such as potential energy surface (PES) scan, reduced density gradient (RDG), and independent gradient model (IGM) analysis, atoms in molecules (AIM) analysis, highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) and UV‐visible spectra analysis. The combination of experimental and theoretical data proved that non‐covalent bonds play a vital role in maintaining the stability of molecule. Finally, molecular docking was used to research the interaction between the synthetic compound and the receptor protein (4C2L). Meanwhile, the results obtained by in vitro antifungal assay indicated that the synthetic compound possesses the most remarkable inhibitory effect for Fusarium graminearum. [ABSTRACT FROM AUTHOR]

Two novel thiosemicarbazone derivatives (E)‐N‐(3,5‐dimethylphenyl)‐2‐(3‐methylbenzylidene)thiosemicar‐bazone (1) and (E)‐N‐(3,5‐dimethylphenyl)‐2‐(3‐fluorobenzylidene)thiosemicarbazone (2) had been synthesized and characterized by FT‐IR, nuclear magnetic resonance, and elemental analysis. Single crystal X‐ray diffraction analysis showed that compound 1 belongs to triclinic system in P‐1 space group and compound 2 belongs to monoclinic system in C2/c space group. It could be seen from the determined crystal structure that the central skeleton NNHC(S)NH of both thiosemicarbazone compounds have good planarity. Density functional theory (DFT) calculations were done using B3LYP/6‐31+G(d, p) basis set and the calculated results are in good agreement with the experimental data. In addition, the UV‐visible absorption spectrum was estimated based on TD‐DFT quantum chemistry calculations. Likewise, the simulated absorption spectrum is very consistent with the experimental data. Combining Hirshfeld surface analysis and molecular structure, it was found that the intermolecular hydrogen bond NH···SC constitutes central symmetric dimer S228. Through quantum chemical calculation, we investigated the reduced density gradient function and the independent gradient model, which provided a deeper insight into the intermolecular and intramolecular interaction force of the compounds. The frontier molecular orbital analysis and molecular electrostatic potential were also discussed by theoretical calculations. [ABSTRACT FROM AUTHOR]

The title complex, {[Co(BPPA)(5-OH- bdc)] · (HO)} was prepared under hydrothermal conditions based on two ligands, namely, bis(4-(pyridin-4-yl)phenyl)amine (BPPA) and 5-hydroxyisophthalic acid (5-OH-H bdc). 5-OH- bdc anions coordinated to Co atoms to give layers in crystal. BPPA ligands coordinate to Co atoms and thread into the adjacent layers. There are hydrogen bonds between adjacent layers, giving rise to a 2D → 3D framework. [ABSTRACT FROM AUTHOR]

A novel three-dimensional barium metal-organic framework [Ba3(btc)2(H2O) 4 ]·0.5H2O (H3btc = 1,3,5-benzenetricarboxylic acid) has been synthesised under hydrothermal conditions, and characterised by single-crystal X-ray structure determination, thermogravimetric analysis, X-ray powder diffraction, IR, and photoluminescence studies. The volume of the tunnel formed by the two-dimensional layers is 341.9 Å3 per unit cell using PLATON based on the crystal structures, comprising 14.3% of the crystal volume 2387.2 Å3. The solid-state fluorescence measurement of this compound at room temperature reveals a fluorescent emission band at 454.5 nm under the excitation of 337 nm, assigned to a charge-transfer transition. [ABSTRACT FROM AUTHOR]

A series of novel thiosemicarbazone derivatives (E)- N -(4-ethylphenyl)-2-(2-methylbenzylidene)t-hiosemicarbazone, 1 , (E)- N -(4-ethylphenyl)-2-(3-methylbenzylidene)thiosemicarbazone, 2 , and (E)- N -(4-et- hylp-henyl)-2-(4-methylbenzylidene)thiosemicarbazone, 3 , have been synthesized and characterized by FT-IR, NMR spectroscopy and elemental analyses. Three dimensional molecular structures of two compounds (2 and 3) were also determined by single-crystal X-ray diffraction. Compounds 2 and 3 crystallized with two unique molecules in the asymmetric unit, respectively. The crystal structures revealed that both compounds adopt an S -type conformation, and are mostly planar due to the formation of intramolecular C–H⋯S C hydrogen bonds that generate S (6) rings. Hirshfeld surfaces and their associated two-dimensional fingerprint plots were performed to analyze the differences of intermolecular hydrogen bonds and their contributions to the crystal packing. In silico ADME evaluation was carried out to estimate and predict drug-likeness. Furthermore, antioxidant activity of the prepared compounds was analyzed by in vitro DPPH free radical scavenging method. Novel (E)- N -(4-ethylphenyl)-2-(isomeric methylbenzylidene)thiosemicarbazone derivatives have been synthesized and characterized. Hirshfeld surfaces and 2D fingerprint plots analyzed the differences of intermolecular hydrogen bonds and their contributions to the crystal packing. All compounds exhibited favorable ADME properties and acceptable pharmacokinetic properties. In vitro studies of all synthesized compounds revealed good antioxidant activity. Image 1 1. Three novel (E)- N -(4-ethylphenyl)-2-(isomeric methylbenzylidene)thiosemicarbazone derivatives were firstly prepared and characterized. 2. The quantum chemical calculations were performed by DFT method. 3. Intermolecular contacts were explored using Hirshfeld surface and 2D fingerprint plots. 4. All synthesized compounds had good drug-likeness properties. 5. All prepared thiosemicarbazone derivatives showed excellent antioxidant activity by DPPH assay. [ABSTRACT FROM AUTHOR]

• Three novel (E)-N-(3-methyl, 5-fluorinephenyl)-2-(4-substituted benzylidene)thiosemicarbazone derivatives were firstly prepared and described by X-ray diffraction, FT-IR and UV–visible absorption. • Intermolecular contacts were investigated using 3D Hirshfeld surface and 2D fingerprint plots. And the intramolecular and intermolecular weak interactions were explored by RDG function, IGM function and AIM theory. • The frontier orbitals related to electron transitions were measured to research of the stability of the titled compounds. The global descriptions about molecular characters and parameters were inferred by LUMO-HUMO analysis. In addition, the FMO analysis correspond to that the UV-visble absorption spectra of the targeted compounds dissolved in ethanol were mapped using the method of the comparison of experiment and theory. • The reaction sites of the compound were predicted by MEP analysis and Fukui function. • Combining hyper-conjugative interactions with electron delocalization, Natural bond orbital (NBO) were performed. Three novel thiosemicarbazone compounds (E)-N-(3-methyl, 5-fluorine phenyl)-2-(4-benzylidene)thiosemicarbazone (1), (E)-N-(3-methyl, 5-fluorine phenyl)-2-(4-methylbenzylidene)thiosemi-carbazone (2) and (E)-N-(3-methyl, 5-fluorine phenyl)-2-(4-chlorobenzylidene)thiosemicarbazone (3) were synthesized and characterized. UV-visble absorption spectra of the targeted compounds were described using the method of combing the experiment and theory. The single crystal X-ray diffraction was used to obtain these crystal structure data. The experimental values from X-ray diffraction studies were consistent with ones calculated from the quantum chemical theory. Under the B3LYP/6-31+G (d, p) basis set, the properties and types of intermolecular interaction were discussed by Hirshfeld surface analysis. Reduced density (RDG) theory, atom in molecules (AIM) method and independent gradient model (IGM) indicated that the intramolecular weak interactions maintained molecular structure stability. The quantum molecular descriptions such as molecular electrostatic potential (ESP) and Fukui functions were used to explore possible reactive sites. Combining hyper-conjugative interactions theory with electron delocalization theory, Natural bond orbital (NBO) was used to predict the stability of the three compounds. The electronic transitions among orbitals within the molecules were confirmed by the combination of UV-visble spectra and HUMO- LUMO analysis. Molecular docking was used to simulate the interactions of the synthetized compounds with the antifungal receptor protein (1NMT) at active pocket. Eventually, in vitro antifungal activity of the synthetized compounds was evaluated by the disk diffusion method. Three types of thiosemicarbazones were synthesized and characterized. There were experimental and theoretical researches for the most stable structures on the intermolecular and intramolecular interactions, electronic properties, local reaction sites, absorption spectrums. [Display omitted] [ABSTRACT FROM AUTHOR]