Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/95173
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
Author: Morgon N.H.
Riveros J.M.
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. © 2001 Elsevier Science B.V.
Editor: 
Rights: fechado
Identifier DOI: 10.1016/S1387-3806(01)00427-4
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-0035860217&partnerID=40&md5=e6556d86a02af185e67bfa1662298320
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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