The Intramolecular Electron Transfer (IET) in a wide set of imine-bridged triads as well as some model ethylene-bridged compounds and directly linked donor-acceptor diads was explored, using ferrocene and quinone groups as prototypical donor and acceptor subunits, respectively. For this purpose, the electric charge transferred from and to each subunit was analysed and some global electronic descriptors (dipole moment and chemical hardness) were computed. Ferrocene geometric distortion parameters (namely the Fe-Cp distance, total transannular deflection angle and the fulvenization HOMFc descriptor) also provided a reliable picture of IET for only ferrocenyl-substituted diads or triads. A new "Harmonic Oscillator Model of Conjugated Ethylene character" (HOMCEc) parameter was proposed in order to estimate the extension to which the bridge is engaged in IET taking place in ethylene-bridged compounds and derivatives (e.g. imines).
机构:
UCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
UCL, Thomas Young Ctr, Gower St, London WC1E 6BT, EnglandUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
Brandenburg, Jan Gerit
;
Bannwarth, Christoph
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Rhein Friedrich Wilhelms Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, GermanyUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
Bannwarth, Christoph
;
Hansen, Andreas
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Rhein Friedrich Wilhelms Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, GermanyUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
Hansen, Andreas
;
Grimme, Stefan
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Rhein Friedrich Wilhelms Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, GermanyUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
机构:
UCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
UCL, Thomas Young Ctr, Gower St, London WC1E 6BT, EnglandUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
Brandenburg, Jan Gerit
;
Bannwarth, Christoph
论文数: 0引用数: 0
h-index: 0
机构:
Rhein Friedrich Wilhelms Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, GermanyUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
Bannwarth, Christoph
;
Hansen, Andreas
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h-index: 0
机构:
Rhein Friedrich Wilhelms Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, GermanyUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England
Hansen, Andreas
;
Grimme, Stefan
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h-index: 0
机构:
Rhein Friedrich Wilhelms Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, GermanyUCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England