DFT modeling of the active centers formation in the catalytic system LTiCl₂-Bu₂Mg-Et₂AlCl for alkene polymerization, where L is a bidentate ligand of saligenin type, suggests the three-step mechanism of this process. This mechanism includes the addition of the most probable alkylating agent, RMg(μ-Cl)₂AlR₂ or RMg(μ-Cl)₂MgR (R = alkyl), to LTiCl₂ with the formation of the trinuclear heterocomplex with the alkyl bridge bond Mg–C–Ti, followed by its two-step isomerization into the active center via the β-agostic intermediate. The free energy changes at the stages of the addition and isomerization are negative; the maximal energy barrier on the reaction pathway is small. In the Mg-free system LTiCl₂-AlR₃, the isomerization proceeds through the single energy barrier with a significantly higher amplitude. This could be the reason for a relatively high activity of the Mg-containing system and inactivity of the Mg-free system.

在该催化体系LTiCl活性中心形成的DFT建模₂ -Bu ₂的Mg-ET ₂的AlCl用于烯烃聚合，其中L是水杨醇型的双齿配体，表明该方法的三个步骤的机构。该机构包括在加入最可能的烷基化剂的，RMG（μ-Cl）的₂为AlR ₂或RMG（μ-Cl）的₂ MGR（R =烷基），以LTiCl ₂形成具有烷基桥键Mg–C–Ti的三核杂配合物，然后通过β-声波中间物将其两步异构化为活性中心。加成和异构化阶段的自由能变化为负；反应路径上的最大能垒很小。在不含Mg的系统LTiCl ₂ -AlR _3中，异构化通过单个能垒以明显更高的幅度进行。这可能是含Mg系统相对较高的活性和无Mg系统不活跃的原因。