Structure of gallium(III) monofluoride phthalocyaninate: A quantum chemical study

被引：2
|
作者：
Semenov, S. G. [1 ]
Bedrina, M. E. [1 ]
机构：
[1] St Petersburg State Univ, St Petersburg, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2010年 / 51卷 / 03期
关键词：
gallium(III) phthalocyaninate; fluoride bridges; all-ecl; heptamer; polymer; structure; B3LYP/6-31G; CRYSTAL;
D O I：
10.1007/s10947-010-0082-3
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The B3LYP/6-31G quantum chemical method is used to calculate the structural parameters of [F(PcGaF)(7)](-), [(PcGaF)(6)PcGa](+) heptamers and the (PcGaF)(a), polymer of gallium(III) monofluoride phthalocyaninate. The eclipsed (ecl.) configuration (D (4h) point symmetry group) corresponds to the energy minimum of the [FGa(Pc)FGa(Pc)F](-) dimer. The calculated equilibrium bond lengths in the central unit of all-ecl. heptamer (GaN 1.988 ; GaF 1.933 ) are similar to the bond lengths in the all-ecl. polymer (GaN 1.988 and GaF 1.940 ) and to the respective single crystal X-ray diffraction parameters.
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页码：570 / 572
页数：3
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