Dalton Transactions

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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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A monomer-dimer nanoswitch that mimics the working principle of the SARS-CoV 3CLpro enzyme controls copper-catalysed cyclopropanation

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10977-10982
DOI: 10.1039/C4DT01508H, PaperSoumen De, Susnata Pramanik, Michael Schmittel
A triangular framework - closed at one vertex by a heteroleptic copper(I) complexation - constitutes a close/open nanoswitch that is toggled by adding/removing iron(II) and used to turn ON a copper(I) catalysed cyclopropanation.
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A discrete neutral transition-metal citrate cubane with an M4O4 core; coordinative versatility of the [MII4(citrate)4]8- fragment

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10700-10704
DOI: 10.1039/C4DT01085J, CommunicationLarry R. Falvello, Elena Forcen-Vazquez, Fernando Palacio, Sergio Sanz, Milagros Tomas
A neutral, discrete molecular aquomanganese citrate cubane with a polar structure undergoes reversible dehydration despite the absence of pores.
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Preparation and characterisation of high-density ionic liquids incorporating halobismuthate anions

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10910-10919
DOI: 10.1039/C4DT00755G, PaperNico E. A. Cousens, Leah J. Taylor Kearney, Matthew T. Clough, Kevin R. J. Lovelock, Robert G. Palgrave, Susan Perkin
1-Butyl-3-methylimidazolium tetrahalobismuthates. Chlorobismuthates are colourless. Upon substitution of chloride for bromide or iodide the liquids become progressively more yellow or red.
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Aqueous stability of alumina and silica perhydrate hydrogels: experiments and computations

1 July, 2014 - 15:54

Dalton Trans., 2014, Advance Article
DOI: 10.1039/C4DT01024H, PaperYitzhak Wolanov, Avital Shurki, Petr V. Prikhodchenko, Tatiana A. Tripolskaya, Vladimir M. Novotortsev, Rami Pedahzur, Ovadia Lev
Alumina and silica perhydrate hydrogels were synthesized.
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Molecular structures of tris(2-mercapto-1-tert-butylimidazolyl)hydroborato and tris(2-mercapto-1-adamantylimidazolyl)hydroborato sodium complexes: analysis of [TmR] ligand coordination modes and conformations

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10852-10865
DOI: 10.1039/C4DT01271B, PaperAva Kreider-Mueller, Yi Rong, Jonathan S. Owen, Gerard Parkin
[[small kappa]3-S2H-TmR]Na(THF)3 derivatives are monomeric and exhibit [small kappa]3-S2H coordination, a combination that is unprecedented for sodium.
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Facile base-free in situ generation and palladation of mesoionic and normal N-heterocyclic carbenes at ambient conditions

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10710-10712
DOI: 10.1039/C4DT01112K, CommunicationBemineni Sureshbabu, Venkatachalam Ramkumar, Sethuraman Sankararaman
Synthesis of normal and mesoionic N-heterocyclic carbene Pd(II) complexes in near quantitative yields from the corresponding NHC precursor salts under base free and ambient conditions is reported.
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The reductive supercritical hydrothermal process, a novel synthesis method for cobalt nanoparticles: synthesis and investigation on the reaction mechanism

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10778-10786
DOI: 10.1039/C4DT00666F, PaperGimyeong Seong, Tadafumi Adschiri
A schematic of the proposed reaction mechanism for cobalt nanoparticle formation in the reductive supercritical hydrothermal process.
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Electrochemical reduction of dioxygen by copper complexes with pyridylalkylamine ligands dissolved in aqueous buffer solution: the relationship between activity and redox potential

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10705-10709
DOI: 10.1039/C4DT00606B, CommunicationMasafumi Asahi, Shin-ichi Yamazaki, Shinobu Itoh, Tsutomu Ioroi
The CuII/CuI redox properties and O2-reducing activity of several CuII-complexes with pyridylalkylamine ligands were electrochemically investigated in a neutral buffer solution.
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Luminescent metal-organic frameworks as explosive sensors

1 July, 2014 - 15:54

Dalton Trans., 2014, 43,10668-10685
DOI: 10.1039/C4DT01196A, PerspectiveDebasis Banerjee, Zhichao Hu, Jing Li
A perspective summarizing the recent advancement in explosive sensing by luminescent metal organic framework (LMOF) materials.
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