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应用EHMO方法计算了若干可能具有催化活性的钛(Ⅲ)-氯络离子的分子轨道能级;分析了钛(Ⅲ)-氯络离子距乙烯不同距离时分子轨道能级的变化;着重考察了钛(Ⅲ)-氯-乙烯的单核络合物向多核过渡前后各能级的相关特性.结果表明:(1)缺位四方单锥TiCl_4~-络离子具有最高的催化活性;(2)钛(Ⅲ)-氯双核络离子较单核有更高的催化活性.这一结论为我们前文提出的考虑到载体影响的链式多核钛原子簇催化模型提供了理论根据.
EHMO method was used to calculate the orbital energy levels of some titanium (Ⅲ) -chloro complexes with catalytic activity. The changes of molecular orbital energy levels of titanium (Ⅲ) -chloro complexes at different distances from ethylene were analyzed. The results show that: (1) TiC_4 ~ - complex ion with the absence of tetragonal single cone has the highest catalytic activity; (2) Titanium (Ⅲ) -chloride binuclear complex ion has higher catalytic activity than mononuclear nucleus, which provides the theoretical basis for the proposed catalytic model of chain multi-core titanium clusters considering the influence of carriers.