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The synthesis of a set of 1-aryl-2-aryl(3-pyridyl)ethanones 1-5 and the corresponding ketoximes 6-9 is reported. Structural studies of oximes 6, 7 and 9 were performed in solution using (1)H-NMR and in the solid state by X-ray crystallography, providing evidence of H-bonding networks. The crystal packing was controlled by homomeric intermolecular oxime...oxime H-bond interactions for 6 and cooperative oxime...N(pyridyl) and CH/pi interactions for 7 and 9.

Abstract The new organic-inorganic compound, (C 9 H 14 N) 2 [SnCl 6 ], has been synthesized and characterized by single-crystal X-ray diffraction at room temperature. Structural analysis indicates that this compound crystallizes in the monoclinic system with C2/m space group. The N H⋯Cl hydrogen bonds between (C 9 H 14 N)+ cations and [SnCl 6 ]2- dianions contribute to the cohesion and the stability of the atomic arrangement. Hirshfeld surface analysis was used to investigate intermolecular interactions, as well 2D finger plots were conducted to reveal the contribution of these interactions in the crystal structure quantitatively. Furthermore, the room temperature Infrared (IR) spectrum of the title compound was analyzed on the basis of data found in the literature. The optical properties of the crystal were studied using optical absorption UV–visible and photoluminescence (PL) spectroscopy, which were investigated at room temperature exhibited one band at 237 nm and a photoluminescence emission at 407 nm. Experimental room-temperature X-ray studies were supported by theoretical methods using the DFT/B3LYP methods with the LanL2DZ basis set. The X-ray powder is in agreement with the X-ray structure. To determine molecular electrical transport properties we studied the energy difference between Occupied, HOMO, and Lowest Unoccupied, LUMO orbitals. Moreover, this compound was characterized by thermal analysis between 300 and 750 K and shows that the compound remains stable up to the temperature 383 K. Finally, X-ray photoelectron spectroscopy (XPS) analysis is reported to determine the degree of oxidation of tin in this compound and analyze the surface chemistry of (C 9 H 14 N) 2 [SnCl 6 ]. Graphical abstract Image 1 Highlights • The crystal structure is built by alternating organic and inorganic entities. • The optical properties were studied by UV–visible, photoluminescence and XPS study. • This compound was characterized by thermal analysis between 300 and 750 K. [ABSTRACT FROM AUTHOR]

Abstract In this study, a new organic-inorganic hybrid metal compound (C 5 H 14 N 2) 2 [SnCl 6 ] 2 ·5H 2 O was crystallized at room temperature in the orthorhombic system (space group P2 1 2 1 2 1) where the structure is determined by single crystal X-ray diffraction analysis. The examination of the structure shows the cohesion and stability of the atomic arrangement result from the establishment of N—H⋯Cl, O(W)—H(W)⋯Cl, N—H⋯O(W) and O(W)—H(W)⋯O(W) hydrogen bonds between 1-methylpiperazine-1,4-diium (C 5 H 14 N 2)2+cations, isolated (SnCl 6)2– anions and water molecules to form organic and inorganic layers parallel to the (a, c) plane and alternate along the b-axis. Hirshfeld surface analysis was used to investigate intermolecular interactions, as well 2D fingerprint plots were conducted to reveal the contribution of these interactions in the crystal structure quantitatively. The solid phase FTIR and FT-Raman spectra of this compound have been recorded in the regions 400–4000 and 100–500 cm−1, respectively. The vibrational frequencies were also predicted from the calculated intensities by DFT method and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. Besides, the optical proprieties were investigated by UV-visible and photoluminescence spectroscopy studies in the region 200–700 nm and the electronic properties HOMO and LUMO energies were measured by TD-DFT approach. Moreover, this compound was characterized by thermal analysis between 300 and 500 K which revealing two phase transitions. Finally, X-ray photoelectron spectroscopy (XPS) analysis is reported to determine the degree of oxidation of tin in this compound and analyzing the surface chemistry of (C 5 H 14 N 2) 2 [SnCl 6 ] 2 ·5H 2 O. Graphical abstract Image 1 The different characterization techniques of (C 5 H 14 N 2) 2 [SnCl 6 ] 2 ·5H 2 O. Highlights • The crystal structure exhibits organic and inorganic layers parallel to the (a, c) plane and alternate along the b-axis. • The 3D Hirshfield surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. • The vibrational frequencies were also predicted from the calculated intensities by DFT method and were compared with the experimental frequencies. • The optical properties were studied by UV–visible absorption, photoluminescence spectroscopy studies and XPS technique. • This compound was characterized by thermal analysis between 300 and 500. [ABSTRACT FROM AUTHOR]

In this work, the experimental and theoretical study of new semicarbazone have been reported. The new semicarbazone was synthesized and characterized by FT-IR, FT-Raman and NMR, and the crystal structure was determined by X-ray single-crystal diffraction. The crystallographic asymmetric unit was optimized using DFT method and compared with the experimental data. The experimental FT-IR and FT-Raman have been compared with calculated vibrational frequencies, using B3LYP/6-311*G(d,p). The stability and charge delocalization were studied by natural bond orbital (NBO) analysis as well as the molecular electrostatic potential (MEP). The 1 H and 13 C chemical shifts values have been calculated by the GIAO method. Non covalent interactions analysis in real space was done, based on the electron density and its derivates, it provides a rich representation of VdW interactions, hydrogen bonds, and the inter and intramolecular steric repulsions. [ABSTRACT FROM AUTHOR]

A novel hybrid material, C 6 H 16 N 2 OPbCl 4 , has been successfully synthesized in nitrogen atmosphere by slow evaporation at room temperature. The compound structure was determined by single-crystal X–ray diffraction and crystallizes in the triclinic space group P -1 ( a   =  5.9926(2) Å, b   =  10.3691(5) Å, c   =  11.3558(4) Å, α = 111.755(4)°, β =  96.080(3)°, γ  = 105.948(4)°, Z  = 2) at 293 K. The structure is built up from anionic 1-D polymeric chains of PbCl 4 O octahedral extended along the ( b + c )-axis. These chains are interconnected by O H⋯Cl hydrogen bonds to form inorganic layers parallel to ( a, b + c ) plane. The organic layers are inserted between the inorganic ones and connect them through N H⋯Cl and C H⋯Cl hydrogen bonds to build a three dimensional network. To gain more information about intermolecular interaction we used Hirshfeld surfaces associated with 2D finger plots. The optical and PL properties of the compound were investigated in the solid state at room temperature and exhibited two bands at 250 and 290 nm and a photoluminescence emission at 529 nm. Raman and infrared spectra were used to gain more information for vibrational modes of the title compound. As for thermal analysis, DSC analysis shows that this compound is stable at temperature below melting point. Finally, XPS analysis is achieved for analyzing the surface chemistry of C 6 H 16 N 2 OPbCl 4 crystals. [ABSTRACT FROM AUTHOR]

Two new mercury(II) coordination supramolecular compounds (CSCs) (1D and 0D), [Hg(L)(I) 2 ] n ( 1 ) and [Hg 2 (L′) 2 (SCN) 2 ]·2H 2 O ( 2 ) (L = 2-amino-4-methylpyridine and L′ = 2,6-pyridinedicarboxlic acid), have been synthesized under different experimental conditions. Micrometric crystals (bulk) or nano-sized materials have been obtained depending on using the branch tube method or sonochemical irradiation. All materials have been characterized by field emission scanning electron microscope (FESEM), scanning electron microscopy (SEM), powder X-ray diffraction (PXRD) and FT-IR spectroscopy. Single crystal X-ray analyses on compounds 1 and 2 show that Hg 2+ ions are 4-coordinated and 5-coordinated, respectively. Topological analysis shows that the compound 1 and 2 have 2C1, sql net. The thermal stability of compounds 1 and 2 in bulk and nano-size has been studied by thermal gravimetric (TG), differential thermal analyses (DTA) for 1 and differential scanning calorimetry (DSC) for 2 , respectively. Also, by changing counter ions were obtained various structures 1 and 2 (1D and 0D, respectively). The role of different parameters like power of ultrasound irradiation, reaction time and temperature on the growth and morphology of the nano-structures are studied. Results suggest that increasing power ultrasound irradiation and temperature together with reducing reaction time and concentration of initial reagents leads to a decrease in particle size. [ABSTRACT FROM AUTHOR]

A new hetero-metallic polymer, NiCd(cit)(H 2 O) (cit = citrate), was synthesized under hydrothermal conditions. The structural analysis indicates the formation of a 2D structure, bridged by the cit 4− group. This compound crystallizes in the monoclinic P2 1 /c space group, with lattice parameters: a = 6.0817(3) Å, b = 14.9725(6) Å, c = 9.6817(5) Å, β = 101.353(5)°. Full characterization by powder diffraction analysis, thermocalorimetry and scanning electron microscopy, XPS and fluorescence have been carried out. The TG-MS and DSC results show that this compound is thermally stable up to 250 °C and the DSC profile shows a medium-intense endotherm centred at approximately 300 °C. The distances of Cd–O are in the range of 2.169(4)–2.647(4) Å, similar to pure cadmium(II)−citrate aqueous complex Cd(C 6 H 6 O 7 )(H 2 O). The six-coordinated Cd 2+ is linked by carboxylate groups to form an infinite chain, which is further connected through NiO6 octahedral bridges to generate 2D structure in the bc plane. [ABSTRACT FROM AUTHOR]