Structure of aluminum(III (μ-OXO)bis [phthalocyaninate]): A quantum chemical study

被引：4
|
作者：
S. Georg. Semenov
M. E. Bedrina
机构：
[1] St. Petersburg State University,
来源：
Journal of Structural Chemistry | 2011年 / 52卷 / 5期
关键词：
aluminum(III) (μ-oxo)bis[phthalocyaninate]; structure; bond indices; ionization potentials; dication; B3LYP/6-31G**;
D O I：
10.1134/S0022476611050258
中图分类号：
学科分类号：
摘要：
The quantum chemical (U)B3LYP/6-31G(d5,p) method is used to determine the structural parameters and ionization potentials of aluminum(III) (μ-oxo)bis[phthalocyaninate] and monophthalocyaninate PcAlCl. Two (PcAl)2O structures with similar energies are obtained: an eclipsed high-symmetry (D4h) structure with a rectangular AlOAl group and a retarded low-symmetry (Cs) structure with the AlOAl bond angle of 167.5°. The AlO bonds include a substantial π component. The energy needed for the detachment of two electrons from a free (PcAl)2O molecule is 13.46 eV.
引用
收藏
页码：996 / 999
页数：3
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