0000000000299420

AUTHOR

Natalia V. Belkova

showing 2 related works from this author

Experimental and Computational Studies of Hydrogen Bonding and Proton Transfer to [Cp*Fe(dppe)H]

2005

The present contribution reports experimental and computational investigations of the interaction between [Cp*Fe(dppe)H] and different proton donors (HA). The focus is on the structure of the proton transfer intermediates and on the potential energy surface of the proton transfer leading to the dihydrogen complex [Cp*Fe(dppe)(H2)]+. With p-nitrophenol (PNP) a UV/Visible study provides evidence of the formation of the ion-pair stabilized by a hydrogen bond between the nonclassical cation [Cp*Fe(dppe)(H2)]+ and the homoconjugated anion ([AHA]-). With trifluoroacetic acid (TFA), the hydrogen-bonded ion pair containing the simple conjugate base (A-) in equilibrium with the free ions is observed…

Models MolecularSpectrophotometry InfraredProtonPropanolsIronInfrared spectroscopyLigands010402 general chemistryPhotochemistrySensitivity and Specificity01 natural sciencesPolarizable continuum modelCatalysisNitrophenolschemistry.chemical_compoundHydride ligandOrganometallic CompoundsTrifluoroacetic acidMoleculeDihydrogen bondingComputer Simulation[CHIM.COOR]Chemical Sciences/Coordination chemistry10. No inequalityMolecular Structure010405 organic chemistryHydrogen bondChemistryOrganic ChemistryProton transfer mechanismHydrogen BondingGeneral Chemistry0104 chemical sciencesQuantum TheoryThermodynamicsPhysical chemistrySpectrophotometry UltravioletDFT CalculationsDihydrogen complexProtonsSolvent effects
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Hydrogen bonding and proton transfer involving the trihydride complexes Cp*M(dppe)H 3 (M = Mo, W) and fluorinated alcohols: the competitive role of t…

2003

International audience; The protonation of complexes Cp*M(dppe)H3 (dppe is ethylenebis(diphenylphosphine), M = Mo (1), W (2)) by a variety of fluorinated alcohols of different acid strength (FCH2CH2OH, CF3CH2OH, (CF3)2CHOH, and (CF3)3COH) was investigated experimentally by the variable temperature spectroscopic methods (IR, NMR) and stopped-flow technique (UV-Vis). The structures of the hydrogen-bonded and proton transfer products were studied by DFT calculations. In agreement with the calculation results, the IR data suggest that the initial hydrogen bond is established with a hydride site for complex 1 and with the metal site for complex 2. However, no intermediate dihydrogen complex foun…

Hydrogen bondingTheoretical studyUv-vis NMR spectroscopyInorganic chemistryTransition metal polyhydridesInfrared spectroscopyProtonation010402 general chemistry01 natural sciencesProton transferMetalchemistry.chemical_compound[CHIM.COOR]Chemical Sciences/Coordination chemistrychemistry.chemical_classificationDiphenylphosphine010405 organic chemistryHydrogen bondChemistryHydrideGeneral Chemistry0104 chemical sciencesCrystallographyAcid strengthvisual_artvisual_art.visual_art_mediumIRDihydrogen complex
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