Studies on the Stablest Geometries and C-P Bonding Nature in P-ylide CH2PH3 and P-ylide-like Radical ·CHPH3

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2005,（5）
• 页码范围: 627-633
• 页数: 7页
• 语种: 英文

摘要

Studies on the geometries, electronic structures and bonding nature of P-ylide CH2PH3 and P-ylide-like radical ·CHPH3 have been carried out at the level of MP4(SDTQ)/6-311 + +G(d,p) and B3LYP/6-311 + +G(d,p). The C-P bonding nature of them was discussed by means of topological analysis of electronic density. The following conclusions were obtained: the C-P bonding nature of the P-ylide-like radical is similar to that of the P-ylide, and πbonds exist in both of them. But there are two electrons in the π bond of P-ylide, while there is only one electron in the π bond of P-ylide-like radical, I.e., there is a single-electron π bond in the P-ylide-like radical. The electron in the π bond of P-ylide-like radical appears mainly near the carbon atom. The bond C-P in P-ylide-like radical is weaker than that in the corresponding product,·CH2PH2.