Reductive coupling of carbon monoxide by U(iii) complexes—a computational study (English)
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- New search for: Aitken, Georgina
- New search for: Hazari, Nilay
- New search for: Frey, Alistair S. P.
- New search for: Cloke, F. Geoffrey N.
- New search for: Summerscales, O.
- New search for: Green, Jennifer C.
- New search for: Aitken, Georgina
- New search for: Hazari, Nilay
- New search for: Frey, Alistair S. P.
- New search for: Cloke, F. Geoffrey N.
- New search for: Summerscales, O.
- New search for: Green, Jennifer C.
In:
Dalton Transactions
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40
, 42
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11080-11088
;
2011
- Article (Journal) / Electronic Resource
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Title:Reductive coupling of carbon monoxide by U(iii) complexes—a computational study
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Contributors:Aitken, Georgina ( author ) / Hazari, Nilay ( author ) / Frey, Alistair S. P. ( author ) / Cloke, F. Geoffrey N. ( author ) / Summerscales, O. ( author ) / Green, Jennifer C. ( author )
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Published in:Dalton Transactions ; 40, 42 ; 11080-11088
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2011-11-14
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Size:9 pages
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 40, Issue 42
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 11053
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Front cover| 2011
- 11054
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Inside front cover| 2011
- 11055
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Contents list| 2011
- 11065
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Computational chemistry of molecular inorganic systemsMacgregor, Stuart A. et al. | 2011
- 11066
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Comparison of different ruthenium–alkylidene bonds in the activation step with N-heterocyclic carbene Ru-catalysts for olefins metathesisPoater, Albert / Ragone, Francesco / Correa, Andrea / Cavallo, Luigi et al. | 2011
- 11070
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Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional TheoryChandrasekaran, P. / Stieber, S. Chantal E. / Collins, Terrence J. / Que, Jr., Lawrence / Neese, Frank / DeBeer, Serena et al. | 2011
- 11080
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Reductive coupling of carbon monoxide by U(iii) complexes—a computational studyAitken, Georgina / Hazari, Nilay / Frey, Alistair S. P. / Cloke, F. Geoffrey N. / Summerscales, O. / Green, Jennifer C. et al. | 2011
- 11089
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Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexesBesora, Maria / Gourlaouen, Christophe / Yates, Brian / Maseras, Feliu et al. | 2011
- 11095
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Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(i) complexesMontserrat, Sergi / Alonso, Isaac / López, Fernando / Mascareñas, José L. / Lledós, Agustí / Ujaque, Gregori et al. | 2011
- 11106
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Matrix infrared spectroscopic and density functional theoretical investigations on thorium and uranium atom reactions with dimethyl etherGong, Yu / Andrews, Lester et al. | 2011
- 11115
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Infrared spectra of CH3–MH, CH3–M, and CH3–MH− prepared via methane activation by laser-ablated Au, Ag, and Cu atomsCho, Han-Gook / Andrews, Lester et al. | 2011
- 11125
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Theoretical study on aquation reaction of cis-platin complex: RISM–SCF–SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanicsYokogawa, Daisuke / Ono, Kohei / Sato, Hirofumi / Sakaki, Shigeyoshi et al. | 2011
- 11131
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DFT/TDDFT Study on the electronic structures and optoelectronic properties of several red-emitting osmium(ii) complexes with different P∧P ancillary ligandsSu, Juanjuan / Shi, Lili / Sun, Xiaobo / Guan, Wei / Wu, Zhijian et al. | 2011
- 11138
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Indenyl effect in dissociative reactions. Nucleophilic substitution in iron carbonyl complexes: a case studyVeiros, Luis F. / Calhorda, Maria José et al. | 2011
- 11147
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Extending ligand field molecular mechanics to modelling organometallic π-bonded systems: applications to ruthenium–arenesBrodbeck, Ralf / Deeth, Robert J. et al. | 2011
- 11147
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Extending ligand field molecular mechanics to modelling organometallic p-bonded systems: applications to ruthenium-arenesBrodbeck, R. / Deeth, R. et al. | 2011
- 11156
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The mechanism of the reduction of [AnO2]2+ (AnSundararajan, Mahesh et al. | 2011
- 11156
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The mechanism of the reduction of [AnO2]2+ (An = U, Np, Pu) in aqueous solution, and by Fe(ii) containing proteins and mineral surfaces, probed by DFT calculationsSundararajan, Mahesh / Assary, Rajeev S. / Hillier, Ian H. / Vaughan, David J. et al. | 2011
- 11164
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Mössbauer properties of the diferric cluster and the differential iron(ii)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics studyHan, Wen-Ge / Sandala, Gregory M. / Giammona, Debra Ann / Bashford, Donald / Noodleman, Loui et al. | 2011
- 11164
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Mossbauer properties of the diferric cluster and the differential iron(II)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics studyHan, W. G. / Sandala, G. / Giammona, D. / Bashford, D. / Noodleman, L. et al. | 2011
- 11176
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Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?Ryde, Ulf / Mata, Ricardo A. / Grimme, Stefan et al. | 2011
- 11184
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Organometallic reactivity: the role of metal–ligand bond energies from a computational perspectiveFey, Natalie / Ridgway, Benjamin M. / Jover, Jesú / McMullin, Claire L. / Harvey, Jeremy N. et al. | 2011
- 11192
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Binding modes of oxalate in UO2(oxalate) in aqueous solution studied with first-principles molecular dynamics simulations. Implications for the chelate effectBühl, Michael / Grenthe, Ingmar et al. | 2011
- 11200
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Evidence of zinc superoxide formation in the gas phase: Comparisons in behaviour between ligated Zn(I/II) and Cu(I/II) with regard to the attachment of O2 or H2OCox, Hazel / Norris, Caroline / Wu, Guohua / Guan, Jingang / Hessey, Stephen / Stace, Anthony J. et al. | 2011
- 11211
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DFT study of the Ring Opening Polymerization of ε-caprolactone by grafted lanthanide complexes: 1—Effect of the grafting mode on the reactivity of borohydride complexesRosal, Iker Del / Poteau, Romuald / Maron, Laurent et al. | 2011
- 11228
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DFT study of the Ring Opening Polymerization of ε-caprolactone by grafted lanthanide complexes: 2—Effect of the initiator ligandRosal, Iker Del / Poteau, Romuald / Maron, Laurent et al. | 2011
- 11241
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Basic ancillary ligands promote O–O bond formation in iridium-catalyzed water oxidation: A DFT studyVilella, Laia / Vidossich, Pietro / Balcells, David / Lledós, Agustí et al. | 2011
- 11248
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Computational investigation of the speciation of uranyl gluconate complexes in aqueous solutionBirjkumar, Krishna Hassomal / Bryan, Nicholas D. / Kaltsoyannis, Nikola et al. | 2011
- 11258
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The coordination of Sr2+ by hydroxide: a density functional theoretical studyKerridge, A. / Kaltsoyannis, N. et al. | 2011
- 11267
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On the unprecedented level of dinitrogen activation in the calix[4]arene complex of Nb(iii)Terrett, R. / Cavigliasso, G. / Stranger, R. / Yates, B. F. et al. | 2011
- 11276
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A combined experimental and computational study on the sulfoxidation by high-valent iron bispidine complexesJaccob, Madhavan / Comba, Peter / Maurer, Martin / Vadivelu, Prabha / Venuvanalingam, Ponnambalam et al. | 2011
- 11282
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Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles Molecular DynamicsGourlaouen, Christophe / Parisel, Olivier / Gérard, Hélène et al. | 2011
- 11289
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How molecular oxygen binds to bis[trifluoroacetylacetonato(−1)]cobalt(ii) – ab initio and density functional theory studiesKubas, Adam / Hartung, Jen / Fink, Karin et al. | 2011
- 11296
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A comparison between artificial and natural water oxidationLi, Xichen / Chen, Guangju / Schinzel, Sandra / Siegbahn, Per E. M. et al. | 2011
- 11308
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A DFT comparison of the neutral and cationic Heck pathwaysBäcktorp, Carina / Norrby, Per-Ola et al. | 2011
- 11315
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Theoretical study on the rearrangement of metallabenzenes to cyclopentadienyl complexesShi, Chuan / Guo, Tongxun / Poon, Ka Chun / Lin, Zhenyang / Jia, Guochen et al. | 2011
- 11321
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DFT calculations of 29Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate valuesPoblador-Bahamonde, A. I. / Poteau, R. / Raynaud, C. / Eisenstein, O. et al. | 2011
- 11327
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Back cover| 2011