Highly symmetrical phthalocyanines and perfluorophthalocyanines: The quantum-chemical study

被引：0
作者：
S. G. Semenov
M. E. Bedrina
机构：
[1] St. Petersburg State University,
来源：
Russian Journal of General Chemistry | 2009年 / 79卷
关键词：
General Chemistry; Phthalocyanine; Ionization Potential; Internuclear Distance; Vibration Spectrum;
D O I：
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学科分类号：
摘要：
By the quantum-chemical method (U)B3LYP/6-31G(d5,p) are determined point symmetry group (D4h) and equilibrium structure of phthalocyanine (PcH2), phthalocyaninates PcBe, PcMg, PcCo, PcNi, PcCu, PcZn, perfluorophthalocyaninates FPcNi, FPcCu, FPcZn, cations Pc+Mt, FPc+Mt and anion PcCo−. In the approximation (U)B3LYP/6-311++G(3d5f7,p)//6-31G(d5,p) is achieved the satisfactory accuracy of the calculation of ionization potentials of the studied molecules. Effect of nuclear relaxation at the ionization is 0.07±0.06 eV; correction for “zero” vibrations does not exceed 0.01 eV. Perfluorination increases ionization potentials by 0.7–0.8 eV.
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页码：1741 / 1747
页数：6
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