TY - JOUR
T1 - Silabenzene through divalent precursors at theoretical levels
AU - Kassaee, Mohammad Zaman
AU - Alipour Shakib, Farnaz
AU - Momeni, Mohammad Reza
AU - Ghambarian, Mehdi
AU - Musavi, Seyed Majid
PY - 2009/1
Y1 - 2009/1
N2 - Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.
AB - Based on geometries and relative energies, three different mechanisms are proposed for the rearrangements of five isomers of silacyclohexadienylidenes to silabenzene at B3LYP and MP2 levels: (1) [1,2]-hydrogen migration through a planar transition state, (2) [1,4]-hydrogen migration through a boat transition state, and (3) zip-zap mechanism, comprised of three successive [1,2]-hydrogen migrations. The above results are compared and contrasted to rearrangements of the corresponding cyclohexadienylidenes to benzene.
KW - Ab initio
KW - DFT
KW - Hydrogen migration
KW - Silabenzene
KW - Zip-zap mechanism
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U2 - 10.1007/s00706-008-0048-8
DO - 10.1007/s00706-008-0048-8
M3 - Article
AN - SCOPUS:58549103897
SN - 0026-9247
VL - 140
SP - 33
EP - 38
JO - Monatshefte fur Chemie
JF - Monatshefte fur Chemie
IS - 1
ER -