Search results for " diffraction"

The Synthesis and Structure of Palladium 2,4-dimethyl-8-hydroselenoquinolinate

2014

The internal complex palladium 2,4-dimethyl-8- hydroselenoquinolinate Pd[C9H4(CH3)2NSe]2 (I) has been synthesized in the course of study of the complexing activity of 8- hydroselenoquinoline and investigation of the nature of chemical bond metal-selenium in the five-membered metal-containing ring. X-ray diffraction data for I: Monoclinic, space group P21/n, a = 9.0092(4), b = 16.3290(7), c = 14.1073(6) A,  = 106.710(2)o, V = 1987.7(2) A3, Z = 4, R1=0.0477, wR2=0.1182 for 4499 reflections (diffractometer Bruker-Nonius KappaCCD, MoK). The crystal structure of the complex I is formed by neutral asymmetric molecules Pd[C9H4(CH3)2NSe]2 in which the central atom palladium is connected bidentic…

Three anhydrous forms and a dihydrate form of quifenadine hydrochloride: a structural study of the thermodynamic stability and dehydration mechanism

2015

Crystal structures of dihydrate (DH) and three anhydrous forms (A, B and C) of quifenadine (1-azabicyclo[2.2.2]oct-8-yl-diphenyl-methanol) hydrochloride are presented, and crystal structure information is used to explain and rationalize the relative stability of polymorphs and observed phase transformations. The dehydration mechanism of the hydrate is provided by interpreting the results obtained in studies of crystal structures, dehydration kinetics and thermal analysis. Structural analysis is used to explain the observed relative stability of the anhydrous phases and the hydrate. The crystal structures have been determined either from single crystal (form DH) or from powder diffraction da…

Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data.

2012

Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal structure of tri-p-benzamide. The same procedure is then applied to solve the previously unknown crystal structure of tetra-p-benzamide. In the crystal structure of tetra-p-benzamide, an unusual hydrogen-bonding scheme is realised; the hydrogen-bonding scheme is, however, in perfect agreement with solid-state NMR data.

Ab Initio Studies of Disilazanes:  Structures and Vibrational Properties of Hexachloro-, Hexamethyl-, and Tetrachlorodisilazane

1999

The structures of hexachlorodisilazane, NH(SiCl3)2, and hexamethyldisilazane, NH(SiMe3)2, have been calculated at HF/6-31G* and MP2/6-31G* levels. Both contain planar HNSi2 skeletons and show the expected staggering of the substituents as seen along the Si‚‚‚Si direction, as previously found in the electron diffraction structure of the hexamethyl compound. Unlike the latter, however, the ab initio structures both belong to the C2 point group. Force fields for these two molecules and for tetrachlorodisilazane, NH(SiHCl 2)2, were calculated at the HF level and scaled to produce vibration frequencies for comparison with previously obtained spectra. For NH(SiCl3)2, all but five of the fundament…

Spin crossover in iron(II) tris(2-(2′-pyridyl)benzimidazole) complex monitored by variable temperature methods: synchrotron powder diffraction, DSC, …

2003

Abstract The thermal expansion of the spin crossover system [Fe(pybzim) 3 ](ClO 4 ) 2  · H 2 O (pybzim=2-(2 ′ -pyridyl)benzimidazole) has been determined from powder X-ray data between 50 and 250 K; the wavelength of the synchrotron source was 1.21888(1) A. The unit cell parameters of the triclinic crystal system were a =12.091 A, b =12.225 A, c =14.083 A, α =77.70°, β =80.35°, γ =74.35°, and V =1944.9 A 3 at 250 K. In addition to the linear thermal expansion of the unit cell volume, an extra expansion due to the low-spin (LS) to high-spin (HS) transition is observed. The V ( T ) function shows a sudden increase comparable with the step in the effective magnetic moment at the transition reg…

Detailed study of defects in thin fullerite films

2012

The structural investigations of fullerite films were performed using high-resolution electron microscopy, electron diffraction and electron energy loss spectroscopy and X-ray photoelectron spectroscopy. In particular defects such as dislocations, stacking faults and twins were studied in details. It was shown that fullerite films could be characterized by a face-centered cubic (f.c.c.) structure with lattice parameter a = 1.416 nm. They are distinguished for their rich polytypic structure that is caused by breaking of alteration of closely packed planes of (111) type. The quantitative method based on information theory using the “run-length encoding” algorithm was suggested to evaluate the…

Relationship between microscopic and macroscopic structures of organic thin films for SHG

1993

The experiments described in this paper were undertaken in order to obtain information about the relationship between the structure and non-linear optical properties (second-harmonic generation) of organic thin films. For this purpose, two closely related dyes, diones and tetrones, were compared, both of which are shown to have large hyperpolarisabilities. Their microscopic properties are investigated by conformational analysis and electron diffraction. It could be shown that detailed knowledge about the structure and the adjacent neighbour packing can be obtained from conformational analysis and electron diffraction in order to understand the non-linear optical properties of the two dyes.

Second harmonic generation in ferroelectric liquid crystalline thiadiazole derivatives

1995

Growth and defect studies of CdTe particles

2013

The paper reports the epitaxial growth of cadmium telluride (CdTe) particles by thermal deposition on cleaved planes of (001)NaCl and (001)KBr. Using high resolution transmission electron microscopy and electron diffraction it was shown that CdTe particles could have different orientation and phase (cubic or hexagonal) depending on the substrate temperature. Their most common defects are twins and stacking faults.

Photoconversion and dynamic hole recycling process in anion vacancies in neutron-irradiated MgO crystals

1999

Optical spectroscopy and theory demonstrate that photon excitation of the positively charged anion vacancies (F{sup +} centers) at 5.0 eV in neutron-irradiated MgO crystals releases holes that are subsequently trapped at {ital V}-type centers, which are cation vacancies charge compensated by impurities, such as Al{sup 3+}, F{sup {minus}}, and OH{sup {minus}} ions. The concentration of trapped-hole centers was found to exceed that of available anion vacancies. The disproportionately large amount of holes produced is attributed to a dynamic recycling process, by which the F{sup +} center serves to release a hole to the {ital V}-type centers and subsequently trap a hole from an Fe{sup 3+} ion.…