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• W2038452562 startingPage "2090" @default.
• W2038452562 abstract "Allenylgermane and allenylstannane (H2C(4)C(3)C(2)HM(1)H3, M = Ge, Sn) have been synthesized, and their structures have been determined by ab initio and density functional theory calculations and gas electron diffraction. The only stable conformation of the MH3 group has one of the M−H bonds synperiplanar to the double bond. The most important structural parameters (ra/pm and ∠/degree) are as follows (Ge/Sn): M1−C2 = 194.2(5)/213.2(7), C2C3 = 131.2(3)/130.7(4), ∠M1C2C3 = 120.7(3)/121.0(7). The C4 atom is bent slightly toward the M atom, making the C2C3C4 bond angles 178.3(8)°/177.4(18)°. The difference between the two bond lengths C3C4 and C2C3 is kept constant at the values obtained from the theoretical calculations. Uncertainties are estimated error essentially equal to 2.5 times one standard deviation from the least-squares refinement. The corresponding MP2 values using a cc-pVTZ basis set for all atoms, except for Sn, where the basis set is cc-pVTZ-PP, are as follows (Ge/Sn): M1−C2 = 193.0/211.7, C2C3 = 130.8/130.6, ΔCC = C3C4 − C2C3 = 0.2/0.6, ∠M1C2C3 = 120.7/120.1 and ∠ C2C3C4 = 178.1/177.8. The ra(C−Sn) in vinylstannane is 215.1(6) pm, a decrease of 1.9 pm compared to allenylstannane, while the MP2 calculations predict an increase of 0.4 pm. The calculated rotational barrier for the MH3 group is 2.2 and 1.1 kJ mol-1, respectively, for allenylgermane and allenylstannane." @default.
• W2038452562 created "2016-06-24" @default.
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• W2038452562 date "2006-03-14" @default.
• W2038452562 modified "2023-10-03" @default.
• W2038452562 title "Structures of 1,2-Propadienylgermane (Allenylgermane) and 1,2-Propadienylstannane (Allenylstannane) Determined by Gas-Phase Electron Diffraction and Quantum Chemical Calculations" @default.
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• W2038452562 doi "https://doi.org/10.1021/om060056n" @default.
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