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Journal ArticleDOI

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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Journal ArticleDOI
TL;DR: In this article, the Kumada-Corriu coupling reaction between phenylmagnesium chloride and 4-chloroanisole was investigated, and it was shown that NCN+ bromide or tetrafluoroborate can be used as catalytic precursors.

72 citations

Journal ArticleDOI
TL;DR: A detailed comparison between the experimental results and theoretical results from previous work and from gas-phase and periodic DFT/B3LYP calculations shows excellent agreement, both on a qualitative and quantitative level.
Abstract: The experimental charge densities in the binary carbonyls Cr(CO)6 (1), Fe(CO)5 (2), and Ni(CO)4 (3) have been investigated on the basis of high-resolution X-ray diffraction data collected at 100 K. The nature of the metal−ligand interactions has been studied by means of deformation densities and by topological analyses using the Atoms in Molecules (AIM) approach of Bader. A detailed comparison between the experimental results and theoretical results from previous work and from gas-phase and periodic DFT/B3LYP calculations shows excellent agreement, both on a qualitative and quantitative level. An examination of the kappa-restricted multipole model (KRMM) for Cr(CO)6, using theoretically derived structure factors, showed it to provide a somewhat worse fit than a model with freely refined κ‘ values. The experimental atomic graphs for the metal atoms in 2 and 3 were found to be dependent on the multipole model used for that atom. In the case of compound 2, restriction of the multipole populations according t...

72 citations

Journal ArticleDOI
TL;DR: In this paper, a single-crystal X-ray structure analysis of [2][PF6]4·5MeCN reveals 2 to contain four iron(III) centers, each of which is coordinated to three nitrogen atoms of a triazacyclonane ligand and is bridged by one oxo and two carboxylato bridges, a structural feature known from the active center of methane monooxygenase.
Abstract: The reaction of iron sulfate with 1-carboxymethyl-4,7-dimethyl-1,4,7-triazacyclononane (L) and hydrogen peroxide in aqueous ethanol gives a brown dinuclear complex considered to be [Fe2(N3O-L)2(μ-O)(μ-OOCCH3)] + (1), which converts upon standing in acetonitrile solution into the green tetranuclear complex [Fe4(N3O2-L)4(μ-O)2]4+ (2). A single-crystal X-ray structure analysis of [2][PF6]4·5MeCN reveals 2 to contain four iron(III) centers, each of which is coordinated to three nitrogen atoms of a triazacyclononane ligand and is bridged by one oxo and two carboxylato bridges, a structural feature known from the active center of methane monooxygenase. Accordingly, complex 2 was found to catalyze the oxidative functionalization of methane with hydrogen peroxide in aqueous solution to give methanol, methyl hydroperoxide, and formic acid; the total turnover numbers attain 24 catalytic cycles within 4 h. To gain more insight into the catalytic process, the catalytic potential of 2 was also studied for the oxidatio...

72 citations

Journal ArticleDOI
TL;DR: Ni(2+)-induced intramolecular excimer formation of a naphthalene-based novel fluorescent probe, 1-[ (naphthalen-3-yl)methylthio]-2-[(naphthaen-6-yl] methylthio]ethane (L), has been investigated for the first time and nicely demonstrated by excitation spectra, a fluorescence lifetime experiment, and (1)H NMR titration.
Abstract: Ni2+-induced intramolecular excimer formation of a naphthalene-based novel fluorescent probe, 1-[(naphthalen-3-yl)methylthio]-2-[(naphthalen-6-yl)methylthio]ethane (L), has been investigated for the first time and nicely demonstrated by excitation spectra, a fluorescence lifetime experiment, and 1H NMR titration. The addition of Ni2+ to a solution of L (DMSO:water = 1:1, v/v; λem = 345 nm, λex = 280 nm) quenched its monomer emission, with subsequent enhancement of the excimer intensity (at 430 nm) with an isoemissive point at 381 nm. The fluorescence lifetime of free L (0.3912 ns) is much lower than that of the nickel(2+) complex (1.1329 ns). L could detect Ni2+ as low as 1 × 10–6 M with a fairly strong binding constant, 2.0 × 104 M–1. Ni2+-contaminated living cells of plant origin could be imaged using a fluorescence microscope.

72 citations

Journal ArticleDOI
TL;DR: In this paper, a series of cationic pyridinylidene and quinolinearidene complexes of chlorobis(triphenylphosphine)nickel(II) were prepared by oxidative substitution of Ni(PPh3)4 with methylated chloropyridines or chloroquinolines.
Abstract: A series of cationic pyridinylidene and quinolinylidene complexes of chlorobis(triphenylphosphine)nickel(II) were prepared by oxidative substitution of Ni(PPh3)4 with methylated chloropyridines or chloroquinolines. NMR as well as X-ray crystallographic studies confirmed the trans arrangement of the two phosphines in the products. Calculations, using suitable model compounds at the BP86/TZVP level, clearly differentiate between a standard imidazolylidene complex and new complexes of the NHC-type on the one hand, and new complexes classified as rNHC-types—with the heteroatom distant from the carbene carbon—on the other. The latter form significantly stronger bonds—mainly of an electrostatic nature—with the metal.

72 citations