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Showing 1 to 20 of 22 for “"Crystal structure determination"”.
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Crystal Structure Determination, Spectra and Bonding of Bis-(3-Phenyl-2,4-Pentanedionato)copper(ii)
Made available in DSpace on 2014-12-09T17:35:20Z (GMT). No. of bitstreams: 1 6604153.pdf: 2841705 bytes, checksum: fb43d11c02bf2d16d420b62a23a46587 (MD5) Previous issue date: 1965
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The complementary use of theoretical structure prediction and X-ray powder diffraction data in crystal structure determination
The successful prediction of the crystal structure and symmetry of a material can give valuable insight into many of its properties, as well as the feasibility of thermodynamically stable poly-morphs to exist. It is not uncommon, however, for numerous theoretical structures to be found within a …
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Application of X-ray Diffraction Methods and Molecular Mechanics Simulations to Structure Determination and Cotton Fiber Analysis
… X-ray diffraction has been utilized for single-crystal structure determinations, fiber diffraction analyses, and in conjunction with molecular modeling of Cellulose IIII. Although each technique is different in its sampling, data acquisition, data treatment, and identification, the common …
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Further investigation of mental tris-quinolates using spectroscopy
Structure of aluminum tris-8-hydroxyquinoline (Alq3) and other metal tris-quinolates (Mq3) in vapor deposited films in organic light emitting devices (OLEDs) is not well established due to the possibility of existing two geometric isomeric forms, meridianal and facial. We present a comparative …
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The preparation and characterization of stannous fluoride materials containing strontium
… thermal analyses and Mossbauer spectroscopy. Recrystallization of SrSn$\sb2$F$\sb{6\cdot}$H$\sb2$O and Sr$\sb2$Sn$\sb2$NO$\sb3$F$\sb{7\cdot}$2H$\sb2$O from nitric acid was performed in primarily an effort to obtain single crystals that could be used for crystal structure determination by X-ray …
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Engineering spores to display g protein-coupled receptors for directed evolution
… Therefore, they are major drug targets. Crystal structure determination is required to understand the molecular details of activation/deactivation. However, GPCRs are difficult to crystallize because of stability issues. An efficient protein engineering system needs to be developed. The …
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Further studies of group 14- cobalt carbonyl chemistry
… been spectroscopically characterised. An X-ray crystal structure determination has been carried out for (Me₂Ge)₂GeCo₄(CO)₁₂ which shows it to comprise of four GeCo₂ triangles connected by Co-Co edges and Ge apices. An analysis of the carbonyl vibrations of [MeGeR]₂GeCo₄(CO)₁₂ (R = Me, H) and …
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Synthesis and structure activity relationships of ring D modified steroidal hormones
… the aid of high field NMR techniques. A X-ray crystal structure determination of the strained ring D 14α, 17-methano bridged estriol analogue corroborated its structure. The minimum energy conformation of novel estradiol analogues were superimposed on estradiol, and their least square fit …
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Multidentate phosphino-alkene ligands and their late transition metal complexes
… metals, including Cu, Rh, Pd and Pt. X-ray crystal structure determination of the complexes containing these ligands highlights the multiple coordination modes and versatility of each ligand system. The ability of the 1,4-dien-3-one backbone to adopt different conformational geometries …
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Phase equilibria, thermal expansion and symmetry relations within the HfO2-Ta2O5-TiO2-temperature system
… as a function of temperature, (ii) crystal structure determination using the charge flipping algorithm, (iii) extraction of anisotropic co-efficients of thermal expansion from Rietveld analysis, (iv) measurement of lattice variant deformation during phase transformations and finally …
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Interaction of Bacteriophage Mu Middle Transcription Activator Protein Mor with Promoter DNA
… were:</p> <p>1. To test the prediction from the crystal structure of Mor that residues Y70 and Q68</p> <p>of the β-strand whose side chains extend away from the protein, make base</p> <p>specific interactions in the DNA minor groove.</p> <p>2. To identify the bases between -30 and -57 of the …
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Human testis angiotensin-converting enzyme: crystal structure of a glycosylation mutant and investigation of a putative hinge-mechanism by normal mode analysis
… in the past year, with the solution of crystal structures of human testis ACE (tACE), and homologues Drosophila AnCE and human ACE2. tACE is identical to the C-terminal domain of somatic ACE, which consists of two homologous domains, each having a slightly different …
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Structural studies using synchrotron X-ray powder diffraction and other techniques
… diffraction and the use of these techniques for crystal structure determination and refinement. The Rietveld structure refinement method is described and examples of different methods of structure determination from powder diffraction data are given. The techniques of EXAFS and Mossbauer …
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A structure-reactivity study of selected phosphorus compounds
The X-ray crystal structure determinations of a series of ring substituted dimethyl-N-phenyl-phosphoramidates, (R)PhNHP(OCH₃)₂, (R = p-OMe, H, p-NO₂, o-Et and 2,6-diMe) have confirmed the preference of the phosphoramidates for dimer formation which was proposed earlier from infrared data. The …
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Exciton Dynamics and Anisotropy in 2D Metal Organochalcogenolate Semiconductors
… interactions, and natural photonic cavity structure. From a technological standpoint, its narrow blue emission, a tunable bandgap through composition control, chemical robustness, in-plane anisotropy, and low-cost, scalable synthetic methods make AgSePh promising candidate for photonic and …
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Quadratische Netze, Fehlstellen und Modulationen - Strukturchemie von Polyseleniden und Selenidditelluriden der Lanthanoidmetalle
In der vorliegenden Arbeit wurden Verbindungen untersucht, die reguläre oder verzerrte planar-quadratische Chalkogenschichten als ein wesentliches Strukturelement enthalten. Neben der Darstellung neuer Verbindungen und der Identifizierung des Phasenbestandes in den binären Zustandsdiagrammen Ln – …
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Polar Tris(pyrazolyl)borates for the modeling of Zinc metalloenzymes in aqueous solution
… and spectroscopically characterized. The X-ray crystal structure determination of the new hydroxide bridged binuclear complex [(TpC(O)NHPh,MeZn)2(OH)]ClO4 revealed the existence of a series of secondary interactions of hydrophobic and hydrophilic nature, which are influencing the chemistry of …
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Regulation of polarised trafficking by Klp98A
… reconstitution, single-molecule assays and crystal-structure determination showed that, unexpectedly, Klp98A Δ6 retains wild-type microtubule binding affinity but is unable to move processively. The cause of this transport defect by Klp98A Δ6 is likely a consequence of a long-range …
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