Search results for "X ray diffraction"
showing 10 items of 13 documents
Orthorhombic polymorphs of twotrans-4-aminoazoxybenzenes
2002
The two isomeric compounds 4-amino-ONN-azoxybenzene [or 1-(4-aminophenyl)-2-phenyldiazene 2-oxide], i.e. the alpha isomer, and 4-amino-NNO-azoxybenzene [or 2-(4-aminophenyl)-1-phenyldiazene 2-oxide], i.e. the beta isomer, both C(12)H(11)N(3)O, crystallized from a polar solvent in orthorhombic space groups, and their crystal and molecular structures have been determined using X-ray diffraction. There are no significant differences in the bond lengths and valence angles in the two isomers, in comparison with their monoclinic polymorphs. However, the conformations of the molecules are different due to rotation along the Ar-N bonds. In the alpha isomer, the benzene rings are twisted by 31.5 (2)…
Preparation and structural studies on the tBu2Sn(IV) complexes with aromatic mono- and dicarboxylic acids containing hetero {N} donor atom
2004
Nine complexes of 'Bu2Sn(IV)(2+) were obtained in the solid state with ligands containing -COOH group(s) and aromatic (N) donor atom. The binding sites of the ligands were identified by FT-IR spectroscopic measurements. It was found that in most cases the -COO- groups are co-ordinated in monodentate manner. Nevertheless, in some of our complexes, the -COO- group forms bridges between two central {Sn} atoms resulting in the formation of an oligomeric structure, a motif that is characteristic only to the nicotinate compound. These pieces of information and the rationalisation of the experimental Sn-119 Mossbauer nuclear quadrupole splittings, Delta, - according to the point charge model forma…
trans-4-Bromo-ONN-azoxybenzene at 100 K.
2004
The crystal structure of the alpha isomer of trans-4-bromoazoxybenzene [systematic name: trans-1-(bromophenyl)-2-phenyldiazene 2-oxide], C(12)H(9)BrN(2)O, has been determined by X-ray diffraction. The geometries of the two molecules in the asymmetric unit are slightly different and are within approximately 0.02 A for bond lengths, approximately 2 degrees for angles and approximately 3 degrees for torsion angles. The azoxy bridges in both molecules have the typical geometry observed for trans-azoxybenzenes. The crystal network contains two types of planar molecules arranged in columns. The torsion angles along the Ar-N bonds are only 7 (2) degrees, on either side of the azoxy group.
High-pressure theoretical and experimental study of HgWO4
2011
HgWO 4 at ambient pressure is characterized using a combination of ab initio calculations, X-ray diffraction and Raman scattering measurements. The effect of low pressure and temperature on the structural stability is analysed. Extending our ab initio study to the range of higher pressures, a sequence of stable phases up to 30GPa is proposed. © 2011 Taylor & Francis.
Coordination Complexes of a Neutral 1,2,4-Benzotriazinyl Radical Ligand: Synthesis, Molecular and Electronic Structures, andMagnetic Properties
2015
A series of d-block metal complexes of the recently reported coordinating neutral radical ligand 1-phenyl-3-(pyrid-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl (1) was synthesized. The investigated systems contain the benzotriazinyl radical 1 coordinated to a divalent metal cation, MnII, FeII, CoII, or NiII, with 1,1,1,5,5,5-hexafluoroacetylacetonato (hfac) as the auxiliary ligand of choice. The synthesized complexes were fully characterized by single-crystal X-ray diffraction, magnetic susceptibility measurements, and electronic structure calculations. The complexes [Mn(1)(hfac)2] and [Fe(1)(hfac)2] displayed antiferromagnetic coupling between the unpaired electrons of the ligand and the meta…
Conformationally rigid molecular and polymeric naphthalene-diimides containing C6H6N2 constitutional isomers
2021
Organic thin films based on naphthalenediimides (NDIs) bearing alkyl substituents have shown interesting properties for application in OLEDs, thermoelectrics, solar cells, sensors and organic electronics. However, the polymorphic versatility attributed to the flexibility of alkyl chains remains a challenging issue, with detrimental implications on the performances. Aryl analogues containing C6H6N2 constitutional isomers are herein investigated as one of the possible way-out strategies. The synthesis of molecular and polymeric species is described, starting from naphthaleneteracarboxyldianhydride with isomeric aromatic amines and hydrazine. The materials are fully characterized by spectrosco…
High-pressure crystal structure investigation of synthetic Fe2SiO4 spinel.
2011
AbstractThe crystal structure of Fe2SiO4 spinel at room temperature was investigated at seven different pressures by X-ray diffraction, using a diamond anvil cell to examine the influence of Fe substitution on ringwoodite behaviour at high pressure. The results compared with those of a pure Mg endmember show that the substitution of Fe into the spinel structure causes only small changes in the compression rate of coordination polyhedra and the distortion of the octahedron. The data show that the compression rate for the octahedron and tetrahedron in (Mg,Fe)2SiO4 can be considered statistically equal for FeO6 and MgO6, as well as for SiO4 in both the endmembers. This shows why almost identic…
Finely Tuned Temperature-Controlled Cargo Release Using Paraffin-Capped Mesoporous Silica Nanoparticles
2011
[EN] Trapped: Mesoporous silica nanoparticles were loaded with a fluorescent guest and functionalized with octadecyltrimethoxysilane. The alkyl chains interact with paraffins, which build a hydrophobic layer around the particle (see picture). Upon melting of the paraffin, the guest molecule is released, as demonstrated in cells for the guest doxorubicin. The release temperature can be tuned by choosing an appropriate paraffin. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Structural, electronic, and electrical properties of an Undoped n-Type CdO thin film with high electron concentration
2014
Transparent conducting metal oxides (TCOs) combine the properties of optical transparency in the visible region with a high electrical conductivity. They are a critical component as the window electrode in liquid crystal and electroluminescent display devices, as well as in many designs of solar cells now under development. Sn-doped In2O3 is currently the most important TCO, but it suffers from some drawbacks. These include the high cost of indium, weak optical absorption in the blue-green region, as well as chemical instability that leads to corrosion phenomena in organic light-emitting devices. Indium tin oxide (ITO) films are also brittle and of relatively low durability. A number of oth…
Boron doping of silicon rich carbides: Electrical properties
2013
Boron doped multilayers based on silicon carbide/silicon rich carbide, aimed at the formation of silicon nanodots for photovoltaic applications, are studied. X-ray diffraction confirms the formation of crystallized Si and 3C-SiC nanodomains. Fourier Transform Infrared spectroscopy indicates the occurrence of remarkable interdiffusion between adjacent layers. However, the investigated material retains memory of the initial dopant distribution. Electrical measurements suggest the presence of an unintentional dopant impurity in the intrinsic SiC matrix. The overall volume concentration of nanodots is determined by optical simulation and is shown not to contribute to lateral conduction. Remarka…