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

被引：22

作者：

Susperregui, Nicolas ^{[2
,3
]}

Kramer, Mathias U. ^{[1
]}

Okuda, Jun ^{[1
]}

Maron, Laurent ^{[2
,3
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52056 Aachen, Germany

[2] Univ Toulouse, F-31077 Toulouse, France

[3] UPS, CNRS, UMR 5215, INSA,LPCNO, F-31077 Toulouse, France

来源：

ORGANOMETALLICS | 2011年 / 30卷 / 06期

关键词：

BOROHYDRIDE COMPLEXES; CYCLIC ESTERS; LIVING POLYMERIZATIONS; LACTIDE POLYMERIZATION; ALIPHATIC POLYESTERS; INITIATORS; ZINC; MECHANISM; MAGNESIUM; CATALYSTS;

D O I：

10.1021/om100606p

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The mechanism of the ring-opening polymerization (ROP) of epsilon-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)](+).

引用

页码：1326 / 1333

页数：8

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