Relationship between stability and dimerization ability of silylenes

Isodesmic reaction energies and dimerization energies were calculated for several silylenes using B3LYP/6-31G(D) and MP2/6-311+G(2D) quantum chemical methods. Two different dimerization routes, the disilene formation and the four-membered bridge structure, were considered. The dimerization energy fo...

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Bibliographic Details
Published in:Journal of organometallic chemistry 2003-12, Vol.686 (1), p.112-117
Main Authors: Oláh, Julianna, Veszprémi, Tamás
Format: Article
Language:English
Subjects:
Dimerization
Isodesmic reaction energy
Silylenes
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Summary:Isodesmic reaction energies and dimerization energies were calculated for several silylenes using B3LYP/6-31G(D) and MP2/6-311+G(2D) quantum chemical methods. Two different dimerization routes, the disilene formation and the four-membered bridge structure, were considered. The dimerization energy for disilene formation correlates excellently with the stabilization energy and the singlet–triplet energy separation of the silylenes. No correlation, however, has been found between the dimerization energy of the bridged dimer formation and the isodesmic reaction energy or the singlet–triplet energy separation of silylenes. The dimerization energy for disilene formation correlates with the stabilization energy of silylenes. No correlation can be found, however, in the case of bridged dimer formation.
ISSN:0022-328X
1872-8561
DOI:10.1016/S0022-328X(03)00534-5