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Dalton Transactions

The international journal for inorganic, organometallic and bioinorganic chemistry



Contents list for Dalton Transactions, issue 30, 2009

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Front cover
Dalton Trans., 2009, 5805
DOI: 10.1039/B913571P

front cover image for Dalton Transactions, Issue 30, 2009

Contents and Highlights in Chemical Technology
Dalton Trans., 2009, 5807
DOI: 10.1039/B913572N

Editorial

The synergy between theory and experiment
Dalton Trans., 2009, 5819
DOI: 10.1039/b912487j

Perspectives

Mechanisms of C–H bond activation: rich synergy between computation and experiment
Youcef Boutadla, David L. Davies, Stuart A. Macgregor and Amalia I. Poblador-Bahamonde,  Dalton Trans., 2009, 5820
DOI: 10.1039/b904967c

A combined picture from theory and experiments on water oxidation, oxygen reduction and proton pumping
Per E. M. Siegbahn and Margareta R. A. Blomberg,  Dalton Trans., 2009, 5832
DOI: 10.1039/b903007g

Papers

Theoretical studies on -aryl elimination from Rh(I) complexes
Liqin Xue, Ka Chun Ng and Zhenyang Lin,  Dalton Trans., 2009, 5841
DOI: 10.1039/b902539a

A structural study of [CpM(CO)3H] (M = Cr, Mo and W) by single-crystal X-ray diffraction and DFT calculations: sterically crowded yet surprisingly flexible molecules
Richard P. L. Burchell, Peter Sirsch, Andreas Decken and G. Sean McGrady,  Dalton Trans., 2009, 5851
DOI: 10.1039/b902612f

Formation of carbyne complexes in reactions of laser-ablated Os atoms with halomethanes: characterization by C–H(X) and Os–H(X) stretching absorptions and computed structures
Han-Gook Cho and Lester Andrews,  Dalton Trans., 2009, 5858
DOI: 10.1039/b811805a

Are tetrathiooxalate and diborinate bridged compounds related to oxalate bridged quadruply bonded compounds of molybdenum?
Malcolm H. Chisholm and Namrata Singh,  Dalton Trans., 2009, 5867
DOI: 10.1039/b901734h

Can theoretical methods go beyond the experimental data? The case of molecular magnetism
Eduard Cremades, Thomas Cauchy, Joan Cano and Eliseo Ruiz,  Dalton Trans., 2009, 5873
DOI: 10.1039/b902745a

Metal fragment isomerisation upon grafting a d2 ML4 perhydrocarbyl Os complex on a silica surface: origin and consequence
Romain Berthoud, Nuria Rendón, Frédéric Blanc, Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein,  Dalton Trans., 2009, 5879
DOI: 10.1039/b901669d

Computational and synthetic studies on the cyclometallation reaction of dimethylbenzylamine with [IrCl2Cp*]2: role of the chelating base
Youcef Boutadla, David L. Davies, Stuart A. Macgregor and Amalia I. Poblador-Bahamonde,  Dalton Trans., 2009, 5887
DOI: 10.1039/b905469c

Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes
Tell Tuttle, Dongqi Wang, Walter Thiel, Jutta Köhler, Marco Hofmann and Johann Weis,  Dalton Trans., 2009, 5894
DOI: 10.1039/b820115c

The geometric structures, vibrational frequencies and redox properties of the actinyl coordination complexes ([AnO2(L)n]m; An = U, Pu, Np; L = H2O, Cl-, CO32-, CH3CO2-, OH-) in aqueous solution, studied by density functional theory methods
Jonathan P. Austin, Mahesh Sundararajan, Mark A. Vincent and Ian H. Hillier,  Dalton Trans., 2009, 5902
DOI: 10.1039/b901724k

Iron vs. ruthenium—a comparison of the stereoselectivity in catalytic olefin epoxidation
Jordi Benet-Buchholz, Peter Comba, Antoni Llobet, Stephan Roeser, Prabha Vadivelu, Hubert Wadepohl and Sebastian Wiesner,  Dalton Trans., 2009, 5910
DOI: 10.1039/b902037c

Electronic structure and magnetic properties of a trigonal prismatic CuII6 cluster
Ekaterina M. Zueva, Maria M. Petrova, Radovan Herchel, Zdenk Trávníek, Raphael G. Raptis, Logesh Mathivathanan and John E. McGrady,  Dalton Trans., 2009, 5924
DOI: 10.1039/b907805c

Carbon–hydrogen vs. carbon–halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT
Hong Wu and Michael B. Hall,  Dalton Trans., 2009, 5933
DOI: 10.1039/b902176k

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+
Rosemary Coates, Marcello Coreno, Monica DeSimone, Jennifer C. Green, Nikolas Kaltsoyannis, Andrew Kerridge, Naima Narband and Andrea Sella,  Dalton Trans., 2009, 5943
DOI: 10.1039/b902263e

Crystal structure of octabromoditechnetate(III) and a multi-configurational quantum chemical study of the * transition in quadruply bonded [M2X8]2- dimers (M = Tc, Re; X = Cl, Br)
Frederic Poineau, Laura Gagliardi, Paul M. Forster, Alfred P. Sattelberger and Kenneth R. Czerwinski,  Dalton Trans., 2009, 5954
DOI: 10.1039/b902106j

Reactions of cyclopentadienyl-amidinate titanium imido compounds with CO2: cycloaddition-extrusion vs. cycloaddition-insertion
Aldo E. Guiducci, Catherine L. Boyd, Eric Clot and Philip Mountford,  Dalton Trans., 2009, 5960
DOI: 10.1039/b901774g

Aromatic C–F activation by complexes containing the {Pt2S2} core via nucleophilic substitution: a combined experimental and theoretical study
Ainara Nova, Rubén Mas-Ballesté, Gregori Ujaque, Pilar González-Duarte and Agustí Lledós,  Dalton Trans., 2009, 5980
DOI: 10.1039/b901697j

Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
David Balcells, Pamela Moles, James D. Blakemore, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein,  Dalton Trans., 2009, 5989
DOI: 10.1039/b905317d

Synthesis and reactivity of a Ru(I) dimer devoid of -acid ligands
Amy G. Walstrom, Maren Pink, Xiaofan Yang and Kenneth G. Caulton,  Dalton Trans., 2009, 6001
DOI: 10.1039/b902759a

Ligand field torque: a -type electronic driving force for determining ligand rotational preferences
Robert J. Deeth, Anna E. Anastasi and Kris Randell,  Dalton Trans., 2009, 6007
DOI: 10.1039/b905154f

Oxidative dehydrogenation of an amine group of a macrocyclic ligand in the coordination sphere of a CuII complex
Gemma J. Christian, Arnau Arbuse, Xavier Fontrodona, Ma Angeles Martinez, Antoni Llobet and Feliu Maseras,  Dalton Trans., 2009, 6013
DOI: 10.1039/b902947h

Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes
Mahesh Sundararajan, Dmitry Ganyushin, Shengfa Ye and Frank Neese,  Dalton Trans., 2009, 6021
DOI: 10.1039/b902743b

Substituent effects on 61Ni NMR chemical shifts
Michael Bühl, Dietmund Peters and Rainer Herges,  Dalton Trans., 2009, 6037
DOI: 10.1039/b902308a

DFT calculations of comparative energetics and ENDOR/Mössbauer properties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate X
Wen-Ge Han and Louis Noodleman,  Dalton Trans., 2009, 6045
DOI: 10.1039/b903847g

Back matter
Dalton Trans., 2009, 6058
DOI: 10.1039/B913573C

Back cover
Dalton Trans., 2009, 6063
DOI: 10.1039/B913574J