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Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation
The structures of the UO2(aq)2+ ion and of the uranium(VI) hydroxide complex(es) formed in strongly alkaline solution have been investigated theoretically using molecular-orbital based quantumExpand
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Lanthanum does form stable molecular compounds in the +2 oxidation state.
Getting down to business: Reduction of the LaIII tricyclopentadienide complex [LaCp′′3] (Cp′′=η5-1,3-(SiMe3)2C5H3) by K and [18]crown-6 or [2,2,2]cryptand produced thermally stable mononuclearExpand
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Tracking reactive intermediates in phosphine-promoted reactions with ambiphilic phosphino-boranes.
The ambiphilic phosphino-borane i-Pr2P(o-C6H4)BMes2 affords stable versions of key zwitterionic intermediates by reactions with diethyl azodicarboxylate or PhNCO.
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Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide
This work was directed at studying the capability of structurally defined, strongly Lewis-acidic metal centers to effect catalytic reductive fixation of the small molecule substrate CO2. ExposingExpand
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A two-step uncontracted determinantal effective Hamiltonian-based SO–CI method
We present a new two-step uncontracted spin-orbit configuration interaction (CI) method which automatically accounts for spin-orbit polarization effects on multiconfigurational wave functions byExpand
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Enantiospecific C-H Activation Using Ruthenium Nanocatalysts.
The activation of C-H bonds has revolutionized modern synthetic chemistry. However, no general strategy for enantiospecific C-H activation has been developed to date. We herein report anExpand
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17O NMR gives unprecedented insights into the structure of supported catalysts and their interaction with the silica carrier.
Flame silica was surface-labeled with (17)O, through isotopic enrichment of both siloxanes and silanols. After heat treatment at 200 and 700 °C under vacuum, the resulting partially dehydroxylatedExpand
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The role of 5f-orbital participation in unexpected inversion of the σ-bond metathesis reactivity trend of triamidoamine thorium(IV) and uranium(IV) alkyls
We report on the role of 5f-orbital participation in the unexpected inversion of the σ-bond metathesis reactivity trend of triamidoamine thorium(IV) and uranium(IV) alkyls. Reaction of KCH2Ph withExpand
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Hypervalent silicon compounds by coordination of diphosphine-silanes to gold.
Coordination of ambiphilic diphosphine-silane ligands [o-(iPr(2)P)C(6)H(4)](2)Si(R)F (R=F, Ph, Me) to AuCl affords pentacoordinate neutral silicon compounds in which the metal atom acts as a LewisExpand
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A DFT study of the mechanism of polymerization of epsilon-caprolactone initiated by organolanthanide borohydride complexes.
The mechanisms of polymerization of epsilon-caprolactone (CL) initiated by either the rare-earth hydride [Cp2Eu(H)] or the borohydrides [Cp2Eu(BH4)] or [(N2NN')Eu(BH4)] were studied at the DFT levelExpand
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