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苯基二茂锆的电子结构和紫外光谱 被引量：1

The UV spectral and electronic structures of phenyl cyclopentadienyl zirconium
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摘要 　用量子化学DFT方法计算了标题化合物的电子结构,用含时密度泛函方法(TD-DFT)计算了电子光谱,同时还研究了标题化合物的催化性质.结果表明:苯基二茂锆化合物的HOMO主要由Zr的d轨道、Cl的2p轨道和苯的π轨道组成;LUMO主要由Zr的d轨道、Cl的2p轨道和环戊二烯的π轨道组成.电子光谱是HOMO-1,HOMO-2至LUMO的跃迁.Zr与环戊二烯作用的分子轨道为HO MO-1,HOMO-2,HOMO-3和HOMO-4,它们的轨道能级低于HOMO. The electronic structures of titled compounds have been calculated with the methods of HF and DET,and the electronic spectral were calculated with TD-DFT method.The results show that LUMO composition of the titled compounds is the d orbital of zirconium,(p-orbital) of chloride,and π orbital of cyclopentadienyl,and that HOMO composition is the d　orbital of zirconium,p　orbital of chloride,π orbital of phenyl,without π　orbital of cyclopentadienyl.The MO energy fall for the interaction of π　orbital of cyclopentadienyl with the d　orbital of zirconium.The spectral is the electronic transition of HOMO_(-1),HOMO_(-2)and (HOMO_(-3) to) LUMO and LUMO_(+1),and is not from HOMO to LUMO.Zirconium has interaction with cyclopentadienyl by the molecular orbital of HOMO_(-1),HOMO_(-2),HOMO_(-3) and HOMO_(-4) which orbital energy level are lower than HOMO.
作者 赵宝中 郝向荣 尹彦冰 薛红艳 韩天熙 王羽佳 付强 陈亚光
机构地区 东北师范大学化学学院 齐齐哈尔大学化学化工学院 延边大学农学院
出处 《东北师大学报（自然科学版）》 CAS CSCD 北大核心 2004年第4期82-87,共6页 Journal of Northeast Normal University(Natural Science Edition)
基金 国家自然科学基金资助项目(39970842)
关键词 苯基二茂锆 紫外光谱 电子结构 phenyl cyclopentadienyl zirconium UV spectral electronic structure
分类号 O641 [理学—物理化学]
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参考文献12

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二级参考文献13

共引文献19

同被引文献15

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东北师大学报（自然科学版）
2004年 第4期

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