ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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TL;DR: A clear relationship between the presence of aurophilic contacts and the emission properties of dinuclear complexes has been observed, with one of the complexes studied, [Au(2)Cl(2)(micro-xantphos)], exhibiting luminescence thermochromism.
Abstract: The effects of diphosphine flexibility and bite angle on the structures and luminescence properties of Au(I) complexes have been investigated. A range of diphosphines based on heteroaromatic backbones [bis(2-diphenylphosphino)phenylether (dpephos), 9,9-dimethyl-4,5-bis(diphenylphosphino)xanthene (xantphos), and 4,6-bis(diphenylphosphino)dibenzofuran (dbfphos)] has been used to prepare mono- and digold derivatives. A clear relationship between the presence of aurophilic contacts and the emission properties of dinuclear complexes has been observed, with one of the complexes studied, [Au2Cl2(μ-xantphos)], exhibiting luminescence thermochromism.
109 citations
TL;DR: Detailed spectroscopic, electrochemical, and theoretical analyses demonstrate that rigid and fully conjugated linkers allow the quantitative formation of intramolecular π-dimers resulting from optimized orbital overlaps within the HOMO of the electrochemically generated bis-radical species.
Abstract: Rotational motions of ferrocene-based carousels have been achieved by electron transfer centered on π-dimerizable 4,4′-bipyridinium substituents introduced on both cyclopentadienyl rings through covalent linkers of different size, geometry, and flexibility. Detailed spectroscopic, electrochemical, and theoretical analyses demonstrate that rigid and fully conjugated linkers allow the quantitative formation of intramolecular π-dimers resulting from optimized orbital overlaps within the HOMO of the electrochemically generated bis-radical species. The tetra-cationic “charge-repelled” conformers, the self-assembled π-dimers, and their electron triggered interconversions have been investigated by UV–vis, NMR, and ESR spectroscopy, electrochemistry, X-ray diffraction analysis, and theoretical calculations. These studies support the conclusion that the rotation of both cyclopentadienyl rings in ferrocene can be controlled electrochemically using noncovalent reversible interactions arising from π-radical coupling ...
109 citations
TL;DR: The synthesis, characterization and comparative biological study of a series of antibacterial copper complexes with heterocyclic sulfonamides were reported, showing that the 3H2O presented the highest antimicrobial potency and a superoxide dismutase-like activity comparable with pharmacological active compounds.
109 citations
TL;DR: A model based on Moriya's theory that allows the prediction of the occurrence of antisymmetric exchange in the tricopper( II) triangles, via analysis of the overlap between the ground and excited states of the local Cu(II) ions, has been proposed.
Abstract: Two new trinuclear copper(II) complexes, [Cu3(μ3-OH)(daat)(Hdat)2(ClO4)2(H2O)3](ClO4)2·2H2O (1) and [Cu3(μ3-OH)(aaat)3(H2O)3](ClO4)2·3H2O (2) (daat = 3,5-diacetylamino-1,2,4-triazolate, Hdat = 3,5-diamino-1,2,4-triazole, and aaat = 3-acetylamino-5-amino-1,2,4-triazolate), have been prepared from 1,2,4-triazole derivatives and structurally characterized by X-ray crystallography. The structures of 1 and 2 consist of cationic trinuclear copper(II) complexes with a Cu3OH core held by three N,N-triazole bridges between each pair of copper(II) atoms. The copper atoms are five-coordinate with distorted square-pyramidal geometries. The magnetic properties of 1 and 2 and those of five other related 1,2,4-triazolato tricopper(II) complexes with the same triangular structure (3–7) (whose crystal structures were already reported) have been investigated in the temperature range of 1.9–300 K. The formulas of 3–7 are [Cu3(μ3-OH)(aaat)3(H2O)3](NO3)2·H2O (3), {[Cu3(μ3-OH)(aat)3(μ3-SO4)]·6H2O}n (4), and [Cu3(μ3-OH)(aat)3A(...
108 citations
TL;DR: DFT calculations reveal subtle stereoelectronic effects resulting from the NHC coordination to the dirhodium(II) complex and suggest that complexes with one axial NHC ligand are the catalytically active species.
Abstract: (Chemical Equation Presented) Efficient dinuclear catalysts: A complex of {Rh2(OAc)4} with two N-heterocyclic carbenes (NHCs) at the axial positions catalyzes the arylation of aldehydes (see picture; R = alkyl, aryl). DFT calculations reveal subtle stereoelectronic effects resulting from the NHC coordination to the dirhodium(II) complex and suggest that complexes with one axial NHC ligand are the catalytically active species. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
108 citations