Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters

scientific article published on 29 February 2012

Characterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1039/C2DT12057G
P698PubMed publication ID22374050

P50authorSimon B. DuckettQ41602161
P2093author name stringJohn E McGrady
Muhsen A M Al-Ibadi
P2860cites workUFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsQ29038555
Relativistic Four-Component DFT Calculations of1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens ModelQ30048644
Accurate prediction of proton chemical shifts. II. Peptide analoguesQ30681332
Gas-phase catalysis by atomic and cluster metal ions: the ultimate single-site catalysts.Q36075427
A combined parahydrogen and theoretical study of H2 activation by 16-electron d8 ruthenium(0) complexes and their subsequent catalytic behaviourQ45128315
DFT calculations of 1H and 13C NMR chemical shifts in transition metal hydrides.Q46467864
Synthesis, characterization and reactivity of tetranuclear ruthenium hydrido clusters containing chiral phosphine ligandsQ46853812
Direct Comparison of Hydrogenation Catalysis by Intact versus Fragmented Triruthenium Clusters D.B. acknowledges financial support from the ORS Award Scheme. S.B.D. is grateful to the EPSRC, the JREI Scheme, and Bruker UK for financial support. P.J.Q48366354
Homoleptic Carbonyls of the Second-Row Transition Metals:  Evaluation of Hartree-Fock and Density Functional Theory Methods.Q50966395
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.Q51630551
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.Q51639495
Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ-complexes: insights on C-H bond activation.Q53273832
Structures of transition metal hydrides determined by neutron diffractionQ56225101
P433issue15
P407language of work or nameEnglishQ1860
P304page(s)4618-4625
P577publication date2012-02-29
P1433published inDalton TransactionsQ282900
P1476titleCharacterisation of tri-ruthenium dihydride complexes through the computation of NMR parameters
P478volume41

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cites work (P2860)
Q44511338Activation of a (cyclooctadiene) rhodium(I) complex supported by a chiral ferrocenyl phosphine thioether ligand for hydrogenation catalysis: a combined parahydrogen NMR and DFT study
Q38937406Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H-, F- and Cl-) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners.

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