期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 22, 页码 6410-6414出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp902308d
关键词
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The bonding situations in the newly synthesized silicon-carbene complexes with formulas L:SiCl(4), L:(Cl)Si-Si(Cl):L, and L:Si=Si:L (where L: is an N-heterocyclic carbene), are reported using density functional theory at the BP86/TZ2P level. The bonding analysis clearly shows that the bonding situation in the silicon-carbene complexes cannot be described in terms of donor-acceptor interactions depicted in the Dewar-Chatt-Duncanson model. The energy decomposition analysis (EDA) shows that the electrostatic attraction plays an important or even dominant role for the Si-C(carbene) binding interactions in the silicon-carbene complexes. That the molecular orbitals of the silicon-carbene complexes are lower in energy than the parent orbitals of carbenes indicates that these complexes are better described as stabilized carbene complexes.
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