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Structural Correlations (structural + correlation)

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Chemistry	80%

Selected Abstracts

Magneto,Structural Correlations in Discrete MnII -WV Cyano-Bridged Assemblies with Polyimine Ligands

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 26 2010
Robert Podgajny
Abstract We present the magneto,structural correlations for two novel discrete cyano-bridged assemblies based on cationic complexes of manganese(II) with diimine ligands and octacyanotungstate(V) ions. The crystal structure of [MnII(terpy)(dmf)(H2O)2][MnII(terpy)(H2O)(dmf)(,-NC)WV(CN)7]2·6H2O (1) (terpy = 2,2,;6,,2,-terpyridine, dmf = dimethylformamide) contains dinuclear {MnIIWV}, cyano-bridged anions, while the crystal structure of [MnII(phen)3]2[MnII(phen)2(,-NC)2WV(CN)6]2(ClO4)2·9H2O (2) (phen = 1,10-phenanthroline) is built of tetranuclear {MnII2WV2}2, square anions. Intramolecular Mn,W magnetic interactions through the cyano bridges are represented by magnetic coupling constants J = ,39 cm,1 for the {MnIIWV}, unit in 1 and J1 = ,25.7 and J2 = ,16.7 cm,1 for the {MnII2WV2}2, unit in 2. J and J1 represent relatively strong W,CN,Mn interactions and are ascribed to the bridges in b positions of TPRS-8 (trigonal prism square-face bicapped) of [W(CN)8]3, polyhedra, favoring the strongest electronic interactions between the d,d orbital of W and the ,* orbitals of CN,, whereas J2 is related to the m vertex of [W(CN)8]3,. The magnetic properties of 1 and 2 are compared with reference compounds and discussed in the context of the type of coordination polyhedra of [W(CN)8]3, as well as the metric parameters of cyano-bridged W,CN,Mn linkages. We found the type of coordination polyhedra and bridging mode of [W(CN)8]3, to be the most important factors influencing the magnitude of the Mn,W magnetic interaction. [source]

Structural correlations for 1H, 13C and 15N NMR coordination shifts in Au(III), Pd(II) and Pt(II) chloride complexes with lutidines and collidine

MAGNETIC RESONANCE IN CHEMISTRY, Issue 6 2010
Leszek Pazderski
Abstract 1H, 13C and 15N NMR studies of gold(III), palladium(II) and platinum(II) chloride complexes with dimethylpyridines (lutidines: 2,3-lutidine, 2,3lut; 2,4-lutidine, 2,4lut; 3,5-lutidine, 3,5lut; 2,6-lutidine, 2,6lut) and 2,4,6-trimethylpyridine (2,4,6-collidine, 2,4,6col) having general formulae [AuLCl3], trans -[PdL2Cl2] and trans -/cis- [PtL2Cl2] were performed and the respective chemical shifts (,1H, ,13C, ,15N) reported. The deshielding of protons and carbons, as well as the shielding of nitrogens was observed. The 1H, 13C and 15N NMR coordination shifts (,1Hcoord, ,13Ccoord, ,15Ncoord; ,coord = ,complex , ,ligand) were discussed in relation to some structural features of the title complexes, such as the type of the central atom [Au(III), Pd(II), Pt(II)], geometry (trans - or cis -), metal-nitrogen bond lengths and the position of both methyl groups in the pyridine ring system. Copyright © 2010 John Wiley & Sons, Ltd. [source]

Magneto,Structural Correlations in Discrete MnII -WV Cyano-Bridged Assemblies with Polyimine Ligands

Refractive error and ocular biometry in Jordanian adults

OPHTHALMIC AND PHYSIOLOGICAL OPTICS, Issue 4 2005
Edward A. H. Mallen
Abstract The aim of this study was to establish the prevalence of refractive errors in Jordanian adults of working age, and to study the ocular biometric correlates of refractive error in this population. Refractive error and ocular biometry were measured in 1093 Jordanian adult subjects aged 17,40 years to determine the prevalence of refractive error, and explore structural correlations of ametropia. Refractive error was measured using a Grand-Seiko GR-3100K closed-view infrared autorefractor. Ocular component measurements were made using A-scan ultrasonography and autokeratometry. The prevalence of myopia [spherical equivalent refraction (SER) less than ,0.50 DS] and hyperopia (SER greater than +0.50 DS) was 53.71 and 5.67% respectively; 40.62% of the sample was emmetropic (refraction between +0.50 D and ,0.50 D inclusive in both principal meridians). The distribution of SER was found to show marked leptokurtosis, exhibiting a peak between plano and 1 D of myopia. Corneal radius, anterior chamber depth, crystalline lens thickness, vitreous chamber depth and axial length (AL) parameters were normally distributed in the population studied. AL to corneal curvature ratio was not normally distributed, and showed marked leptokurtosis. Linear regression analysis showed that AL correlated most closely with spherical equivalent refractive error. This study has established a database of refractive error prevalence and ocular biometric correlates of ametropia in a Middle Eastern population of working age. [source]

Mode crystallography of distorted structures

ACTA CRYSTALLOGRAPHICA SECTION A, Issue 5 2010
J. M. Perez-Mato
The description of displacive distorted structures in terms of symmetry-adapted modes is reviewed. A specific parameterization of the symmetry-mode decomposition of these pseudosymmetric structures defined on the setting of the experimental space group is proposed. This approach closely follows crystallographic conventions and permits a straightforward transformation between symmetry-mode and conventional descriptions of the structures. Multiple examples are presented showing the insight provided by the symmetry-mode approach. The methodology is shown at work, illustrating its various possibilities for improving the characterization of distorted structures, for example: detection of hidden structural correlations, identification of fundamental and marginal degrees of freedom, reduction of the effective number of atomic positional parameters, quantitative comparison of structures with the same or different space group, detection of false refinement minima, systematic characterization of thermal behavior, rationalization of phase diagrams and various symmetries in families of compounds etc. The close relation of the symmetry-mode description with the superspace formalism applied to commensurate superstructures is also discussed. Finally, the application of this methodology in the field of ab initio or first-principles calculations is outlined. At present, there are several freely available user-friendly computer tools for performing automatic symmetry-mode analyses. The use of these programs does not require a deep knowledge of group theory and can be applied either a posteriori to analyze a given distorted structure or a priori to parameterize the structure to be determined. It is hoped that this article will encourage the use of these tools. All the examples presented here have been worked out using the program AMPLIMODES [Orobengoa et al. (2009). J. Appl. Cryst.42, 820,833]. [source]