Published in J Am Chem Soc on June 28, 2006
Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment. Proc Natl Acad Sci U S A (2007) 0.93
Ir-catalyzed borylation of C-H bonds in N-containing heterocycles: regioselectivity in the synthesis of heteroaryl boronate esters. Angew Chem Int Ed Engl (2006) 1.58
Understanding d(0)-olefin metathesis catalysts: which metal, which ligands? J Am Chem Soc (2007) 1.48
Half-sandwich iridium complexes for homogeneous water-oxidation catalysis. J Am Chem Soc (2010) 1.48
Selective Ir-catalysed borylation of polycyclic aromatic hydrocarbons: structures of naphthalene-2,6-bis(boronate), pyrene-2,7-bis(boronate) and perylene-2,5,8,11-tetra(boronate) esters. Chem Commun (Camb) (2005) 1.41
C-H bond activation in transition metal species from a computational perspective. Chem Rev (2010) 1.40
d0 Re-based olefin metathesis catalysts, Re([triple bond]CR)(=CHR)(X)(Y): the key role of X and Y ligands for efficient active sites. J Am Chem Soc (2005) 1.25
Highly active and robust Cp* iridium complexes for catalytic water oxidation. J Am Chem Soc (2009) 1.21
Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways. J Am Chem Soc (2010) 1.01
Photochemistry and photophysics of a Pd(II) metalloporphyrin: Re(I) tricarbonyl bipyridine molecular dyad and its activity toward the photoreduction of CO2 to CO. Inorg Chem (2011) 0.98
Shutting down secondary reaction pathways: the essential role of the pyrrolyl ligand in improving silica supported d(0)-ML4 alkene metathesis catalysts from DFT calculations. J Am Chem Soc (2010) 0.96
Beta-H transfer from the metallacyclobutane: a key step in the deactivation and byproduct formation for the well-defined silica-supported rhenium alkylidene alkene metathesis catalyst. J Am Chem Soc (2008) 0.95
Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment. Proc Natl Acad Sci U S A (2007) 0.93
An anion-dependent switch in selectivity results from a change of C-H activation mechanism in the reaction of an imidazolium salt with IrH5(PPh3)2. J Am Chem Soc (2005) 0.92
A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH-, O2-) from a DFT study. Inorg Chem (2008) 0.91
Reactions of monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: an experimental and computational study. J Am Chem Soc (2007) 0.89
Double geminal C-H activation and reversible alpha-elimination in 2-aminopyridine iridium(III) complexes: the role of hydrides and solvent in flattening the free energy surface. J Am Chem Soc (2004) 0.85
Metal fluorides form strong hydrogen bonds and halogen bonds: measuring interaction enthalpies and entropies in solution. J Am Chem Soc (2008) 0.85
Linear-selective hydroarylation of unactivated terminal and internal olefins with trifluoromethyl-substituted arenes. J Am Chem Soc (2014) 0.84
The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species. Chem Commun (Camb) (2008) 0.84
Structure and H(2)-Loss Energies of OsHX(H(2))(CO)L(2) Complexes (L = P(t-Bu)(2)Me, P(i-Pr)(3); X = Cl, I, H): Attempted Correlation of (1)J(H-D), T(1min), and DeltaG(). Inorg Chem (1996) 0.84
Selective photochemistry at stereogenic metal and ligand centers of cis-[Ru(diphosphine)2(H)2]: preparative, NMR, solid state, and laser flash studies. J Am Chem Soc (2012) 0.84
DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr-C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties. Dalton Trans (2006) 0.84
Energetics of halogen bonding of group 10 metal fluoride complexes. J Am Chem Soc (2011) 0.84
CO2 photoreduction with long-wavelength light: dyads and monomers of zinc porphyrin and rhenium bipyridine. Chem Commun (Camb) (2012) 0.83
C-F and C-H bond activation of fluorobenzenes and fluoropyridines at transition metal centers: how fluorine tips the scales. Acc Chem Res (2011) 0.83
Preferential C-binding versus N-binding in imidazole depends on the metal fragment involved. Inorg Chem (2002) 0.83
Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations. J Am Chem Soc (2008) 0.83
A comparison of C-F and C-H bond activation by zerovalent ni and pt: a density functional study. J Am Chem Soc (2004) 0.81
Manganese alkane complexes: an IR and NMR spectroscopic investigation. J Am Chem Soc (2011) 0.81
The evolution of [[Ph2P(CH2)nPPh2]Pt(mu-S)2Pt[Ph2P(CH2)nPPh2]] (n=2, 3) metalloligands in protic acids: a cascade of sequential reactions. Chemistry (2003) 0.80
Biscarbene-ruthenium complexes in catalysis: novel stereoselective synthesis of (1E,3E)-1,4-disubstituted-1,3-dienes via head-to-head coupling of terminal alkynes and addition of carboxylic acids. J Am Chem Soc (2003) 0.80
Sequential C-F activation and borylation of fluoropyridines via intermediate Rh(I) fluoropyridyl complexes: a multinuclear NMR investigation. Chem Commun (Camb) (2007) 0.80
Improving the photocatalytic reduction of CO2 to CO through immobilisation of a molecular Re catalyst on TiO2. Chemistry (2015) 0.80
Carbon monoxide activation via O-bound CO using decamethylscandocinium-hydridoborate ion pairs. J Am Chem Soc (2012) 0.80
Photochemical pump and NMR probe: chemically created NMR coherence on a microsecond time scale. J Am Chem Soc (2014) 0.79
Molecular recognition in Mn-catalyzed C-H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective. Dalton Trans (2009) 0.79
C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study. Chem Commun (Camb) (2009) 0.79
Iridium-catalyzed hydrogenation of N-heterocyclic compounds under mild conditions by an outer-sphere pathway. J Am Chem Soc (2011) 0.79
Imidazolium carboxylates as versatile and selective N-heterocyclic carbene transfer agents: synthesis, mechanism, and applications. J Am Chem Soc (2007) 0.79
Generation and structural characterization of a gold(III) alkene complex. Angew Chem Int Ed Engl (2013) 0.78
Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. J Am Chem Soc (2010) 0.78
Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations. Faraday Discuss (2003) 0.78
Dipyridylketone binding and subsequent C-C bond insertion reactions at cyclopentadienylrhodium. Chem Commun (Camb) (2003) 0.78
Remote site photosubstitution in metalloporphyrin-rhenium tricarbonylbipyridine assemblies: photo-reactions of molecules with very short lived excited states. Dalton Trans (2008) 0.78
Importance of palladium-carbon bond energies in direct arylation of polyfluorinated benzenes. Dalton Trans (2010) 0.78
Coordination and insertion of alkenes and alkynes in Au(III) complexes: nature of the intermediates from a computational perspective. Dalton Trans (2016) 0.77
Computational structure-activity relationships in H2 storage: how placement of N atoms affects release temperatures in organic liquid storage materials. Chem Commun (Camb) (2007) 0.77
Energetics of C-H bond activation of fluorinated aromatic hydrocarbons using a [Tp'Rh(CNneopentyl)] complex. J Am Chem Soc (2009) 0.77
Exceptional sensitivity of metal-aryl bond energies to ortho-fluorine substituents: influence of the metal, the coordination sphere, and the spectator ligands on M-C/H-C bond energy correlations. J Am Chem Soc (2009) 0.77
Synthesis and structure of "16-electron" rhodium(III) catalysts fortransfer hydrogenation of a cyclic imine: mechanistic implications. Chem Commun (Camb) (2009) 0.77
Decamethylytterbocene complexes of bipyridines and diazabutadienes: multiconfigurational ground states and open-shell singlet formation. J Am Chem Soc (2009) 0.77
Low temperature in situ UV irradiation of [(eta 5-C5H5)Co(C2H4)2] in the NMR probe: formation of Co(III) silyl hydride complexes. Dalton Trans (2007) 0.76
Ultrafast charge separation in a photoreactive rhenium-appended porphyrin assembly monitored by picosecond transient infrared spectroscopy. J Am Chem Soc (2006) 0.76
A systematic approach to the generation of long-lived metal alkane complexes: combined IR and NMR study of (Tp)Re(CO)2(cyclopentane). Chem Commun (Camb) (2009) 0.76
Metal hydrides form halogen bonds: measurement of energetics of binding. J Am Chem Soc (2014) 0.75
Theoretical study of reaction pathways for the rhodium phosphine-catalysed borylation of C-H bonds with pinacolborane. Dalton Trans (2004) 0.75
Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)3C5H2]2CeH: experimental and computational studies. J Am Chem Soc (2005) 0.75
Competing C-F activation pathways in the reaction of Pt(0) with fluoropyridines: phosphine-assistance versus oxidative addition. J Am Chem Soc (2008) 0.75
C-F Bond activation at Ni(0) and simple reactions of square planar Ni(II) fluoride complexes. Dalton Trans (2005) 0.75
1,2-hydrogen migration to a saturated ruthenium complex via reversal of electronic properties for tin in a stannylene-to-metallostannylene conversion. J Am Chem Soc (2014) 0.75
Stereochemical nonrigidity of a chiral rhodium boryl hydride complex: a sigma-borane complex as transition state for isomerization. J Am Chem Soc (2008) 0.75
A DFT study of SiH(4) activation by Cp(2)LnH. Inorg Chem (2002) 0.75
An oscillating C2(2-) unit inside a copper rectangle. Chem Commun (Camb) (2003) 0.75
Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents. Chem Commun (Camb) (2003) 0.75
The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines. Dalton Trans (2009) 0.75
Is the allylpalladium structure altered between solid and solutions? J Am Chem Soc (2004) 0.75
Structures of d4 MH3X: a computational study of the influence of the metal and the ligands. Inorg Chem (2012) 0.75
Vinyl C-F cleavage by Os(H)3Cl(P(i)Pr3)2. Inorg Chem (2002) 0.75
Symmetrical hydrogen bonds in iridium(III) alkoxides with relevance to outer sphere hydrogen transfer. Inorg Chem (2012) 0.75
Successive heterolytic cleavages of H2 achieve N2 splitting on silica-supported tantalum hydrides: a DFT proposed mechanism. Inorg Chem (2012) 0.75
Cyclometalated N-heterocyclic carbene complexes of ruthenium for access to electron-rich silylene complexes that bind the Lewis acids CuOTf and AgOTf. J Am Chem Soc (2014) 0.75
Cationic methyl complexes of the rare-earth metals: an experimental and computational study on synthesis, structure, and reactivity. Inorg Chem (2008) 0.75
A metal-based lumophore tailored to sense biologically relevant oxometalates. Angew Chem Int Ed Engl (2005) 0.75
An unusual example of hypervalent silicon: a five-coordinate silyl group bridging two palladium or nickel centers through a nonsymmetrical four-center two-electron bond. Angew Chem Int Ed Engl (2013) 0.75
Oxidative addition of ether O-methyl bonds at a Pt(0) centre. Chem Commun (Camb) (2014) 0.75
Mechanistic insights on the stereoselective nucleophilic 1,2-addition to sulfinyl imines. J Org Chem (2014) 0.75
Defluorination of perfluoropropene using Cp*2ZrH2 and Cp2ZrHF: a mechanism investigation from a joint experimental-theoretical perspective. J Am Chem Soc (2004) 0.75
Photochemical oxidative addition of B-H bonds at ruthenium and rhodium. Chem Commun (Camb) (2003) 0.75
The reaction of bis(1,2,4-tri-t-butylcyclopentadienyl)ceriumbenzyl, Cp'2CeCH2Ph, with methylhalides: a metathesis reaction that does not proceed by a metathesis transition state. Dalton Trans (2010) 0.75
Metal fragment isomerisation upon grafting a d(2) ML4 perhydrocarbyl Os complex on a silica surface: origin and consequence. Dalton Trans (2009) 0.75
The reaction of M(CO)3(Ph2PCH2CH2PPh2)(M = Fe, Ru) with parahydrogen: probing the electronic structure of reaction intermediates and the internal rearrangement mechanism for the dihydride products. Dalton Trans (2004) 0.75
Synthesis, reactivity and molecular structure of phosphino tetramethyl cyclopentadienyl complex (eta5: eta1-C5Me4CH2PPh2)Re(CO)2. Dalton Trans (2009) 0.75
Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3)(Ar(F))H; determination of rhodium-carbon bond energies of fluoroaryl substituents. Dalton Trans (2010) 0.75
Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes. Angew Chem Int Ed Engl (2010) 0.75
Visible-light photoisomerization and photoaquation of trans-[Ru(1,3,5-triaza-7-phosphaadamantane)4Cl2] in organic solvent and water. Inorg Chem (2009) 0.75
Photochemical isomerization of N-heterocyclic carbene ruthenium hydride complexes: in situ photolysis, parahydrogen, and computational studies. J Am Chem Soc (2006) 0.75
Direct reaction of photogenerated diarylcarbenes at square-planar rhodium(I). Dalton Trans (2004) 0.75
Nonclassical CH-π supramolecular interactions in artemisinic acid favor a single conformation, yielding high diastereoselectivity in the reduction with diazene. J Org Chem (2014) 0.75
Photochemical reactions of (eta 5-cyclopentadienyl)bis(t-butylacrylate) rhodium with silanes: dynamics of isomer interconversion via Rh(eta 2-silane) species. Dalton Trans (2004) 0.75
Two [1,2,4-(Me3C)3C5H2]2CeH molecules are involved in hydrogenation of pyridine to piperidine as shown by experiments and computations. Inorg Chem (2014) 0.75
Spectroscopic and structural investigations reveal the signaling mechanism of a luminescent molybdate sensor. Inorg Chem (2011) 0.75
Theoretical studies on the metathesis processes, (Tp(PH3)MR(eta 2-H[bond]CH3)]-->[Tp(PH3)M(CH3)(eta 2-H[bond]R)] (M=Fe, Ru, and Os; R=H and CH3). Chemistry (2003) 0.75
Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH: experimental and computational studies. J Am Chem Soc (2005) 0.75