Theoretical study on the structures and isomerization of Silylenoid (RNCH=CHNR) SiLiF (R=H and t-Bu)
Journal Title: Science Paper Online - Year 2008, Vol 3, Issue 6
Abstract
The structures and isomerization of N-heterocyclic silylenoid (R=H and t-Bu) were studied by density functional theory (DFT) at B3LYP/6-31G(d) level for the first time. For both two silylenoids, the p-complex structure with a four-membered ring is the most stable form and would be the experimentally detectable one. The three-membered ring structure, σ-complex, and the“classical”tetrahedron structures are active intermediates when silylene (RNCH=CHNR)Si approach to LiF molecule. The stability, reactivity, existence and tert-butyl substituent effects of various equilibrium structures were discussed.
Authors and Affiliations
Ju XIE, Dacheng FENG, Yaxing YIN
Keywords
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