Dalton Transactions

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Americium(III) and europium(III) complex formation with lactate at elevated temperatures studied by spectroscopy and quantum chemical calculations

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11221-11232
DOI: 10.1039/C4DT00440J, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Astrid Barkleit, Jerome Kretzschmar, Satoru Tsushima, Margret Acker
Spectroscopic techniques (NMR and ATR FT-IR) in combination with calculations (DFT) show that the hydroxyl group of the lactate is deprotonated under complex formation with Eu(III).
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Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(I) and silver(I) coordination polymers

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11243-11251
DOI: 10.1039/C4DT00313F, PaperCraig A. Bayse, Lenora K. Harper, Jasprina L. Ming, Robert D. Pike
Ligand decoration shifts the excitation and emission spectra of coinage metal cyanides. DFT and TD-DFT calculations are used to identify the MOs involved the transitions that contribute to photoluminescence.
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Computational and experimental study on the electrocatalytic reduction of CO2 to CO by a new mononuclear ruthenium(II) complex

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11317-11332
DOI: 10.1039/C4DT00932K, PaperFarid Hajareh Haghighi, Hassan Hadadzadeh, Hossein Farrokhpour, Nafiseh Serri, Khatereh Abdi, Hadi Amiri Rudbari
A new mononuclear Ru(II) complex, trans-[Ru(dmb)2(Cl)(EtOH)](PF6) (dmb = 4,4[prime or minute]-dimethyl-2,2[prime or minute]-bipyridine), has been prepared and characterized.
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Heterodinuclear MII-LnIII single molecule magnets constructed from exchange-coupled single ion magnets

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11309-11316
DOI: 10.1039/C4DT00740A, PaperQi-Wei Xie, Shu-Qi Wu, Wen-Bo Shi, Cai-Ming Liu, Ai-Li Cui, Hui-Zhong Kou
Four heterodinuclear M(II)/Ln(III) (M = Zn, Co; Ln = Gd, Y, Dy) complexes have been structurally and magnetically characterized. The ZnDy and CoY complexes show slow magnetization relaxation, typical of single-ion magnets. The CoGd complex does not show SMM behavior.
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Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11233-11242
DOI: 10.1039/C4DT00301B, PaperSebastien Gauthier, Bertrand Caro, Francoise Robin-Le Guen, Nattamai Bhuvanesh, John A. Gladysz, Laurianne Wojcik, Nicolas Le Poul, Aurelien Planchat, Yann Pellegrin, Errol Blart, Denis Jacquemin, Fabrice Odobel
Five new Pt-containing dyes have been synthesised and characterised in the framework of DSSC applications.
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Comparing Ru and Fe-catalyzed olefin metathesis

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11216-11220
DOI: 10.1039/C4DT00325J, PaperAlbert Poater, Sai Vikrama Chaitanya Vummaleti, Eva Pump, Luigi Cavallo
To replace Ru by Fe in olefin metathesis, a dream?
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Chiral transition-metal complexes as Bronsted-acid catalysts for the asymmetric Friedel-Crafts hydroxyalkylation of indoles

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11260-11268
DOI: 10.1039/C4DT00556B, PaperDaniel Carmona, M. Pilar Lamata, Antonio Sanchez, Fernando Viguri, Ricardo Rodriguez, Luis A. Oro, Chunhui Liu, Silvia Diez-Gonzalez, Feliu Maseras
Water is the catalyst! The transition metal complex "only" modulates its acidity and provides a chiral environment.
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A DFT study of ruthenium pincer carboxylate complexes as potential catalysts for the direct carboxylation of arenes with CO2 - meridional versus facial coordination

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11180-11189
DOI: 10.1039/C4DT00294F, PaperS. D. Stoychev, C. M. Conifer, A. Uhe, M. Holscher, Walter Leitner
The potential catalytic activity of ruthenium pincer benzoate complexes as [Ru(PNP)(PhCOO)2] I depends crucially on the fac/mer-isomerism of such complexes.
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Charge transfer processes: the role of optimized molecular orbitals

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11209-11215
DOI: 10.1039/C4DT00471J, PaperBenjamin Meyer, Alex Domingo, Tim Krah, Vincent Robert
The influence of the molecular orbitals on charge transfer (CT) reactions is analyzed through wave function-based calculations.
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Theory-assisted development of a robust and Z-selective olefin metathesis catalyst

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11106-11117
DOI: 10.1039/C4DT00409D, PaperGiovanni Occhipinti, Vitali Koudriavtsev, Karl W. Tornroos, Vidar R. Jensen
A tight interplay between theory and experiment has led to the development of a new, highly Z-selective ruthenium-based olefin metathesis catalyst that can be used in air, with unpurified and non-degassed substrates and solvents, and in the presence of acids.
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C-H and C-O bond activation with a rhodium(I) [small beta]-diiminate complex

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11286-11294
DOI: 10.1039/C4DT00309H, PaperNicolle N. P. Langer, Gurmeet Singh Bindra, Peter H. M. Budzelaar
LRh(COE) "extracts" CO from oxirane, methyloxirane and 2,2-dimethyloxirane; calculations indicate different initial steps for oxirane and dimethyloxirane activation.
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Computational studies of the unusual water adduct [Cp2TiMe(OH2)]+: the roles of the solvent and the counterion

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11195-11201
DOI: 10.1039/C4DT00310A, PaperOpen Access Open Access Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jorg Sa[German sz ligature}mannshausen
Detailed DFT calculations revealed that two molecules of CH2Cl2 are required to obtain a good comparison with the experimental NMR data.
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The "innocent" role of Sc3+ on a non-heme Fe catalyst in an O2 environment

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11190-11194
DOI: 10.1039/C4DT00321G, PaperAlbert Poater, Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo
The formation of an oxoiron(IV) complex is achieved from iron(II) just pumping electrons and oxygen, with a particular innocent role of Sc3+.
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Combined DFT and experimental studies of C-C and C-X elimination reactions promoted by a chelating phosphine-alkene ligand: the key role of penta-coordinate PdII

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11165-11179
DOI: 10.1039/C4DT00340C, PaperLaura Estevez, Luke W. Tuxworth, Jean-Marc Sotiropoulos, Philip W. Dyer, Karinne Miqueu
Investigation of reductive elimination process from chelated [PdIIMeX(L1)] complexes highlights the key role of penta-coordinate intermediates.
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Six-coordinate high-spin iron(II) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(II) spin crossover systems

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11152-11164
DOI: 10.1039/C4DT00186A, PaperChristian Holzhacker, Maria Jose Calhorda, Adria Gil, Maria Deus Carvalho, Liliana P. Ferreira, Berthold Stoger, Kurt Mereiter, Matthias Weil, Danny Muller, Peter Weinberger, Ernst Pittenauer, Gunter Allmaier, Karl Kirchner
Octahedral 18e iron(II) complexes of the type [Fe(PNR-Ph)2X2] are prepared and characterized.
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The use of localised orbitals for the bonding and mechanistic analysis of organometallic compounds

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11145-11151
DOI: 10.1039/C4DT00251B, PaperPietro Vidossich, Agusti Lledos
Orbital localization reveals bonding and oxidation states of the metal center in organometallic complexes.
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Double exchange in a mixed-valent octanuclear iron cluster, [Fe8([small mu ]4-O)4([small mu ]-4-Cl-pz)12Cl4]-

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11269-11276
DOI: 10.1039/C4DT00020J, PaperEkaterina M. Zueva, Radovan Herchel, Serguei A. Borshch, Evgen V. Govor, W. M. C. Sameera, Ross McDonald, John Singleton, Jurek Krzystek, Zdenek Travnicek, Yiannis Sanakis, John E. McGrady, Raphael G. Raptis
The influence of double exchange on the magnetic properties of a mixed-valent Fe4O8 cluster is highly dependent on temperature.
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Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations

7 July, 2014 - 17:17

Dalton Trans., 2014, 43,11129-11137
DOI: 10.1039/C3DT52413B, PaperMichael Buhl, Nicolas Sieffert, Georges Wipff
Complementing a recent potentiometric speciation study, Car-Parrinello molecular dynamics simulations are reported, which furnish insights into the structure of a prototypical uranyl peroxo complex in aqueous solution.
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