conformer

The most important results are: ( 1) On the ground state, the barrier of HMB's IPT is only 20.0180 kJ/ mol ( for versa conformer) and 37.9819 kJ/ mol ( for parallel conformer), so the rate of IPT is fast.

本研究主要结论：（1）基态时HMB的IPT势垒只有20.0180kJ/mol（反式）和37.9819kJ/mol（顺式），分子中存在着快速的IPT。

An active conformer of the imidazolinone compounds has been obtained by adopting different conformational search methods.

从三维角度出发，采取不同的构象搜索方法得到了咪唑啉酮类化合物分子的活性构象。

However, met-II obeys the concurrent two-sites model during polymerization, which can be attributed to the existence of "racemic-like" conformer in its system.

然而，催化剂met-Ⅱ在聚合过程中遵循双活性中心模型，可推测在催化剂met-Ⅱ体系中，有较为稳定的类外消旋体构象的存在。