Density Functional Calculations on the Molecular, Electronic Structures of Metal-Free, N,N-Dideuterio and Magnesium Tetra-3,4-Pyridino-Porphyrazines
作者: Zhongqiang Liu and Xianxi Zhang
刊名: Edelweiss Chemical Science Journal, 2019, Vol.2 (1)
来源数据库: Edelweiss Publications Inc.
DOI: 10.33805/2641-7383.113
关键词: Tetra-34-pyridino-porphyrazineDFT methodMolecular structureElectronic structurePhthalocyanines.
原始语种摘要: A theoretical calculation of the fully optimized geometries and electronic structures of the metal-free Tetra-2,3-Pyridino-Porphyrazine (TPdPzH2*), N,N-Dideuterio (TPdPzD2*), and Magnesium (TPdPzMg*) tetra-3,4-pyridino-porphyrazine has been conducted with the density functional B3LYP level using the 6-31G(d) basis set. A comparison among the different Phthalocyanine (Pc) derivatives, including Tetra-2,3-Pyridino-Porphyrazine (TPdPzH2) compounds, for the geometry, molecular orbital, and atomic charge was made. The substitution effect of the N atoms and the isotopic effect of D atoms on the properties of these compounds were discussed. The farther the heterocyclic N atoms in the benzo rings from 16-membered ring are, the smaller it influence the size of the central hole, the bond lengths...
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关键词翻译
关键词翻译
  • porphyrazine 紫菜嗪
  • membered 有肢的
  • heterocyclic 杂环的
  • charges 费用
  • compounds 化合物
  • orbital 轨道函数
  • bonds 公债
  • theoretical 理论的
  • derivatives 派生物
  • structure 构造