Theoretical Study on the Ring-Opening Polymerization of 蔚-Caprolactone by [YMeX(THF)5]+ with X = BH4, NMe2

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• 作者：Nicolas Susperregui ; Mathias U. Kramer ; Jun Okuda ; Laurent Maron
• 刊名：Organometallics
• 出版年：2011
• 出版时间：March 28, 2011
• 年：2011
• 卷：30
• 期：6
• 页码：1326-1333
• 全文大小：1006K
• 年卷期：v.30,no.6(March 28, 2011)
• ISSN：1520-6041

文摘

The mechanism of the ring-opening polymerization (ROP) of 蔚-caprolactone by the rare-earth borohydride cations [YMe(BH₄)(THF)₅]⁺ has been investigated at the DFT level. The reaction with [YMe(BH₄)(THF)₅]⁺ is predicted to occur either on the borohydride or on the methyl group. This also indicates the presence of some trans effect that is further demonstrated by replacing the borohydride with a dimethylamido ligand, [YMe(NMe₂)(THF)₅]⁺.