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首页> 外文期刊>Chemistry: A European journal >Al-III-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity
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Al-III-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity

机译：Al-III催化的聚（柠檬烯）碳酸酯的形成：立体球性起源的DFT分析

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摘要

Amino-triphenolate derived Al-III complexes combined with suitable nucleophiles have been investigated as binary catalysts for the coupling of limonene oxide and carbon dioxide to afford alternating polycarbonates. These catalysts are able to produce stereoregular, perfectly alternating trans-polymers from cis-limonene oxide, whereas the pure trans isomer and cis/trans mixture give rise to lower degrees of stereoregularity. The best Al-III catalyst shows the potential to mediate the conversion of both stereoisomers of limonene oxide with high conversion levels of up to 71% under neat conditions, indicating the high degree of robustness and atom-efficiency of this catalytic process. Computational studies have revealed unique features of the binary catalyst system, among which is the preferred nucleophilic attack on the quaternary carbon centre in the limonene oxide substrate.
机译：已经研究了氨基三酚盐衍生的Al-III配合物与合适的亲核试剂的结合，作为二元催化剂，用于氧化烯和环氧乙烷的偶联，得到交替的聚碳酸酯。这些催化剂能够从顺式-柠檬烯氧化物制备立体规则的，完全交替的反式聚合物，而纯的反式异构体和顺式/反式混合物则导致较低的立体规则性。最好的Al-III催化剂显示了在纯净条件下以最高71％的高转化率介导氧化柠檬烯的两种立体异构体转化的潜力，表明该催化过程具有很高的鲁棒性和原子效率。计算研究已经揭示了二元催化剂体系的独特特征，其中之一是对氧化柠檬烯底物中季碳中心的优选亲核攻击。

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