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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: A series of bis(aryl) bismuth compounds containing (N,C,N)-pincer ligands have been synthesized and structurally characterized to compare the coordination chemistry of Bi(3+) with similarly sized lanthanide ions, Ln(3+).
Abstract: A series of bis(aryl) bismuth compounds containing (N,C,N)-pincer ligands, [2,6-(Me2NCH2)2C6H3]− (Ar′), have been synthesized and structurally characterized to compare the coordination chemistry of Bi3+ with similarly sized lanthanide ions, Ln3+. Treatment of Ar′2BiCl, 1, with ClMg(CH2CH═CH2) affords the allyl complex Ar′2Bi(η1-CH2CH═CH2), 2, in which only one allyl carbon atom coordinates to bismuth. Complex 1 reacts with KOtBu and KOC6H3Me2-2,6 to yield the alkoxide Ar′2Bi(OtBu), 3, and aryloxide Ar′2Bi(OC6H3Me2-2,6), 4, respectively, but the analogous reaction with the larger KOC6H3tBu2-2,6 forms [Ar′2Bi][OC6H3tBu2-2,6], 6, in which the aryloxide ligand acts as an outer sphere anion. Chloride is removed from 1 by NaBPh4 to form [Ar′2Bi][BPh4], 5, which crystallizes from THF in an unsolvated form with tetraphenylborate as an outer sphere counteranion.

49 citations

Journal ArticleDOI
TL;DR: The theoretical calculation using density functional theory (DFT) suggests that the orange and blue emissions mainly originate from the (3)MC excited state based on a square-planar geometry and the ( 3)IL+(3)MLCT excited statebased on a tetrahedral geometry, respectively.
Abstract: Correlation between the photophysics and the structures of three Ag(I)−bis(diphosphine) complexes ([Ag(dppbz)2]NO3 (1·NO3), [Ag(dppe)2]NO3 (2·NO3), and [Ag(dppp)2]NO3 (3·NO3) (dppbz = 1,2-bis(diphenylphosphino)benzene, dppe = 1,2-bis(diphenylphosphino)ethane, dppp = 1,3-bis(diphenylphosphino)propane) has been investigated using temperature-dependent emission measurements and electrochemical and theoretical methods. All three Ag(I)−bis(diphosphine) complexes have relatively low oxidation potential, which allows metal-to-ligand charge transfer (MLCT) contribution in the lowest excited state of the tetrahedral geometry, which is difficult in other Ag(I) complexes. Both 1·NO3 and 2·NO3 show orange phosphorescence with moderate quantum yield in air-free methanol at room temperature, while 3·NO3 is less emissive in solution at room temperature. In all three complexes the temperature-dependent luminescence measurements in EtOH/MeOH 4:1 (v/v) solution indicate the blue-shift of the emission maximum and the increa...

49 citations

Journal ArticleDOI
TL;DR: In this article, complete thf donor exchange is observed when complexes Ln[N(SiHMe2)2]3(thf)2 (Ln = La, Nd) are treated with the monofunctional donor molecules triphenylphosphane oxide, N-methylimidazole, and 1,3-dimethylamidazolin-2-ylidene.
Abstract: Complete thf donor exchange is observed when complexes Ln[N(SiHMe2)2]3(thf)2 (Ln = La, Nd) are treated with the monofunctional donor molecules triphenylphosphane oxide, N-methylimidazole, and 1,3-dimethylimidazolin-2-ylidene. The resulting complexes Ln[N(SiHMe2)2]3(donor)2 exhibit a trigonal-bipyramidal coordination geometry with the donor molecules located in the apical positions. Bifunctional chelating donors 1,10-phenanthroline, 1,2-bis(dimethylphosphanyl)ethane, and N,N,N′,N′-tetramethylethylenediamine give discrete complexes Ln[N(SiHMe2)2]3(phen) (Ln = Sc, La, Nd), Nd[N(SiHMe2)2]3(dmpe), and La[N(SiHMe2)2]3(tmeda). The phen adducts are isostructural as demonstrated for the large Nd3+ and small Sc3+ centers by X-ray structure analyses and display a distorted square-pyramidal coordination geometry in the solid state. The distinct coordination of various donor molecules implies subtle changes of the Si–H bonding which can be straightforwardly examined by NMR and FTIR spectroscopy. Ate complex {Y[N(SiHMe2)2]4Li}2 can be isolated and crystallized from Y(OTf)3–Li[N(SiHMe2)2]–hexane reaction mixtures. Dimerization is accomplished by unusual intermolecular Li···H–Si interactions.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)

49 citations

Journal ArticleDOI
TL;DR: A series of N-aryl and N-heteroaryl pyrazoles have been deproto-metallated using a 2,2,6,6-tetramethylpiperidino-based mixed lithium-zinc combination using the DFT B3LYP method, and Mono-, di-, and tri-iodides have been obtained after subsequent trapping with iodine.
Abstract: A series of N-aryl and N-heteroaryl pyrazoles have been deproto-metallated using a 2,2,6,6-tetramethylpiperidino-based mixed lithium–zinc combination. Mono-, di-, and tri-iodides have been obtained after subsequent trapping with iodine, depending on the substrate and on the quantity of base used. The results have been discussed in the light of the CH acidities of the substrates, determined both in the gas phase and in THF solution using the DFT B3LYP method.

48 citations

Journal ArticleDOI
TL;DR: Three new pyridyltriazole ligands (named pyta) bearing a 4-substituted phenyl arm (nitro-, chloro- or aminophenyl moieties) have been synthesized using a convenient click chemistry strategy and the nature of the pendant arm could affect the electronic properties of the Re-complexes.
Abstract: Three new pyridyltriazole ligands (named pyta) bearing a 4-substituted phenyl arm (nitro- (2a), chloro- (2b) or aminophenyl (2c) moiety) have been synthesized using a convenient click chemistry strategy. The corresponding tricarbonylrhenium complexes 3a, 3b and 3c were prepared and fully characterized by means of NMR, IR and mass spectrometry, as well as X-ray crystallography for two of them (3a and 3b). The direct connection of a 4-substituted phenyl arm at the N1 position of the triazolyl ring has a significant influence on the geometry of both, the ligands and their corresponding Re-complexes. The dominant structural feature of these complexes concerns the crystal cohesion. Slip-stacked π–π interactions between two molecules of the complex were observed for 3a and 3b probably resulting from the co-planarity of the organic framework. Furthermore, a combined experimental study and DFT calculations showed that the nature of the pendant arm (X = NO2, NH2 or Cl) could affect the electronic properties of the Re-complexes. If the chloro- or aminophenyl moieties unmodified the photo-physical properties of the complexes 3b and 3c, the presence of a nitrophenyl arm for the complex 3a quenched the luminescence, due to a high probability of non-radiative deactivation.

48 citations