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)](+).
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页码：1326 / 1333
页数：8
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