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|Type:||Artigo de periódico|
|Title:||Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy|
|Abstract:||The recent observation of a number of gas-phase germyl anions of the type XnGe(OMe)(3-n)(-) (X = H, F; n = 0-2), suggests that these species are very stable and relatively unreactive in ion/molecule reactions. We report the electron affinity of the corresponding XnGe(OME)(3-n) radicals calculated at the QCISD(T) level using basis sets developed by the generator coordinate method and adapted to effective core potentials. These calculations show the electron affinity increasing in the order GeH3 (1.55 eV) < H2GeOMe (1.75 eV) < HGe(OMe)(2) (1.95 eV) < Ge(OMe)(3) (2.32 eV) < FGe(OMe)(2) (2.67 eV) < F2GeOMe (3.12 eV), and are estimated to be within 0.10-0.15 eV (for the radicals at the upper end) of the true adiabatic values. Ge-H bond energies have also been calculated for some of the simpler systems and the 81.1 kcal mol(-1) BDE0 K calculated for H3Ge-H is in very good agreement with the recommended experimental value of 82 +/- 2 kcal mol(-1). (C) 2001 Elsevier Science B.V.|
Ge-H bond energies
|Editor:||Elsevier Science Bv|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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