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• W2013161018 endingPage "1739" @default.
• W2013161018 startingPage "1734" @default.
• W2013161018 abstract "The magnitude of the contact shift for hydrogen nuclei is directly related to the unpaired electron density, ρH, on the proton. The mechanism by which the unpaired electrons transfer from the transition metal d-orbitals to the ligand orbitals is studied on the basis of the method of intergroup (ligand and metal) configuration interaction. The ρH is given as a sum of two terms, ρHP and ρHD, due to the spin-polarization mechanism and the spin-delocalization mechanism respectively. When the interaction between metal and ligand is restricted to a localized bond N–M, such as nickel(II)-benzylamine, ρHPsimeq−(CMm)2|χH(0)|2πHN<NM|NM>⁄3simeq0.001–0.0001 (Here πHN is the mutual atom(H)-atom(N) polarizability.). When the interaction between metal and ligand is not restricted to a special localized bond, as in metalocene, ρHPsimeq−(CMm)2|χH(0)|2πHH<HM|HM>⁄3simeq0.01–0.001. The spin delocalization term has the order of magnitude of: ρHPsimeq−(CMm)2(βMN)2|χH(0)|2(PHN)2⁄2(δE)2 (Here PHN is the bond order between the H and N atomic orbitals.). If the proton H is not directly bonded to the atom N, ρHDsimeq0.0001. If the proton H is directly bonded to the atom N, ρHDsimeq0.001. By disregarding the contributions smaller than the order of magnitude O(S2), the formulation of the contact nuclear spin-spin coupling constant is derived. The most dominant term is identical with the formula which was derived by Pople and Santry for singlet free-ligand molecules." @default.
• W2013161018 created "2016-06-24" @default.
• W2013161018 creator A5052637717 @default.
• W2013161018 creator A5063076034 @default.
• W2013161018 date "1971-07-01" @default.
• W2013161018 modified "2023-10-09" @default.
• W2013161018 title "Configuration Interaction Studies on Contact Shift and Contact Nuclear Spin-Spin Coupling in Paramagnetic Transition Metal Complexes" @default.
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• W2013161018 doi "https://doi.org/10.1246/bcsj.44.1734" @default.
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