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- W2007231399 abstract "The equilibrium structure and anharmonic force field of the silaformyl anion, HSiO-, have been determined from large-scale ab initio calculations using the coupled-cluster method, CCSD(T), with basis sets of double- through quintuple-ζ quality. The vibrational−rotational energy levels of the main isotopic species were calculated by both variational and perturbational approach. The accurate ground-state spectroscopic constants were then determined, which (we believe) can be useful in future detection of the silaformyl anion in the gas phase and/or inert-gas matrixes by means of the vibrational−rotational spectroscopy. In conjuction with the results of analogous calculations on silanone (H2SiO) and hydroxysilylene (HSiOH), the gas-phase proton affinities of the HSiO- anion are predicted to be 349.6 and 348.2 ± 1 kcal/mol, respectively, at 0 K. Calculations were also performed for the SiOH- isomer, yielding the gas-phase proton affinity of this anion of 391.1 ± 1 kcal/mol at 0 K. Correcting these values for the thermal energy contributions, the basicities at 298 K, ΔG°, of the HSiO- anion are predicted to be 343.1 and 341.7 ± 1 kcal/mol, respectively, while that of the SiOH-anion is 384.8 ± 1 kcal. The former two values are substantially lower than the experimental basicity of the HSiO- anion reported in the literature." @default.
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- W2007231399 date "2001-08-10" @default.
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- W2007231399 title "Equilibrium Structure, Spectroscopic Constants, and Gas-Phase Basicity of the Silaformyl Anion, HSiO<sup>-</sup>" @default.
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- W2007231399 doi "https://doi.org/10.1021/jp011568c" @default.
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