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Theoretical study of glycidol hyperbranching polymerisation

机译：缩水甘油超支化聚合的理论研究

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Full Paper: Bulk hyperbranched anionic polymerisation of glycidol initiated by methoxide anion has been studied at B3PW91/6-311+G(2d,p)//HF/6-31G/d') and MP2/6-31+G(d')/MP2/6-31+G(d') levels of theory. The Isodensity Polarised Continuum model was applied to take into account the environment effect. The results of molecular modelling are in good agreement with experimental data. According to the calculations glycidol polymerisation is thermodynamically controlled. The attack on the unsubstituted glycidol end is thermodynamically preferred except for the very first polymerisation step. Fast proton exchange reaction takes place during the polymerisation giving rise to the branching reaction. While the linear growth is caused by primary alkoxide attack, the branching reaction occurs by secondary alkoxide attack on the next glycidol molecule. It was found that cyclisation reactions show higher activation energies and are less favourable thermodynamically compared to polymerisation. [References: 18]
机译：全文：在B3PW91 / 6-311 + G（2d，p）// HF / 6-31G / d'）和MP2 / 6-31 + G（d）中研究了由甲醇根阴离子引发的缩水甘油的本体超支化阴离子聚合'）/ MP2 / 6-31 + G（d'）的理论水平。应用等渗极化连续体模型来考虑环境影响。分子模拟的结果与实验数据吻合良好。根据计算，缩水甘油的聚合是热力学控制的。在热力学上，除了最先的聚合步骤外，对未取代的缩水甘油末端的攻击是热力学上优选的。在聚合过程中发生快速的质子交换反应，从而引起支化反应。线性增长是由伯醇盐的攻击引起的，而支链反应是由仲醇盐对下一个缩水甘油分子的攻击发生的。发现与聚合反应相比，环化反应显示出更高的活化能并且在热力学上不利。 [参考：18]

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