Theoretical study of 1D and 2D fused magnesium porphine oligomers

被引：6
|
作者：
Charkin, O. P. [1 ]
Klimenko, N. M. [2 ]
机构：
[1] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Oblast, Russia
[2] Lomonosov Moscow State Univ Fine Chem Technol, Moscow 119571, Russia
来源：
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY | 2013年 / 58卷 / 09期
关键词：
LINKED PORPHYRIN ARRAYS; DENSITY; BANDS; SHEET;
D O I：
10.1134/S0036023613090064
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The structural characteristics, energies, and spectroscopic properties of 1D linear chains and 2D planar sheets of (meso-meso, beta-beta, beta-beta)-linked magnesium porphines have been calculated by the density functional theory B3LYP method. The trends in the changes in the ionization potential, electron affinity, relative multiplet energies, and electron and spin density characteristics have been scrutinized as a function of the oligomer size and n in the range 0-8.
引用
收藏
页码：1058 / 1069
页数：12
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