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- W2070477714 abstract "The geometric and kinetic isotope effects (GIE and KIE) for thermal [1,5]-sigmatropic H and D shifts of (Z)-1,3-pentadiene were studied by including the direct quantum effect of the migrating H or D nucleus in the multi-component molecular orbital-Hartree-Fock (MC_MO-HF) method. Based on the results, the C(1)-D bond lengths are 0.007 Angstrom shorter than the C1-H bond lengths in both the reactant (A) and the transition states (TS), whereas other bond lengths resemble those between H and D. The ratio of the rate constant (k(H)/k(D)) of the reaction for the thermal [1,5]-H and D shifts determined using the MC_MO-HF method (8.28) is closer to the experimental value (12.2) than that determined using either the conventional restricted Hartree-Fock (4.10) or restricted Møller-Plesset second-order perturbation (3.79) methods." @default.
- W2070477714 created "2016-06-24" @default.
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- W2070477714 date "2006-12-22" @default.
- W2070477714 modified "2023-09-27" @default.
- W2070477714 title "Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen (or Deuterium) Shift from (<i>Z</i>)-1,3-Pentadiene" @default.
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- W2070477714 doi "https://doi.org/10.1021/jp065759x" @default.
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