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	Silicon-Containing Formal 4 pi-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic?
	Yang, Yun-Fang ; Cheng, Gui-Juan ; Zhu, Jun ; Zhu J(朱军) ; Zhang, Xinhao ; Inoue, Shigeyoshi ; Wu, Yun-Dong
	2012-06
关键词	aromaticity conjugation density functional calculations molecular orbital analysis silicon
英文摘要	Density functional theory calculations (B3LYP) have been carried out to investigate the 4p-electron systems of 2,4-disila-1,3-diphosphacyclobutadiene (compound 1) and the tetrasilacyclobutadiene dication (compound 2). The calculated nucleus-independent chemical shift (NICS) values for these two compounds are negative, which indicates that the core rings of compounds 1 and 2 have a certain amount of aromaticity. However, deep electronic analysis reveals that neither of these two formal 4p-electron four-membered ring systems is aromatic. Compound 1 has very weak, almost negligible antiaromaticity, and the amidinate ligands attached to the Si atoms play an important role in stabilizing this conjugated 4p-electron system. The monoanionic bidentate ligand interacts with the conjugated p system to cause p-orbital splitting. This ligand-induced p-orbital splitting effect provides an opportunity to manipulate the gap between occupied and unoccupied p orbitals in conjugated systems. Conversely, compound 2 is nonaromatic because its core ring does not have a conjugated p ring system and does not fulfill the requirements of a Huckel system.; National Science Foundation of China [21133002, 21103142]; 973 Program [2011CB808504]; Shenzhen Peacock Program; Peking University Shenzhen Graduate School; Alexander von Humboldt-Stiftung
语种	英语
出版者	WILEY-V C H VERLAG GMBH
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1002/chem.201103443]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Yang, Yun-Fang,Cheng, Gui-Juan,Zhu, Jun,et al. Silicon-Containing Formal 4 pi-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic?[J],2012.
APA	Yang, Yun-Fang.,Cheng, Gui-Juan.,Zhu, Jun.,朱军.,Zhang, Xinhao.,...&Wu, Yun-Dong.(2012).Silicon-Containing Formal 4 pi-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic?..
MLA	Yang, Yun-Fang,et al."Silicon-Containing Formal 4 pi-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic?".(2012).

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