Theoretical Study of Oxozirconium Porphyrin, Octamethylporphyrin, Porphyrazine and Phthalocyanine Complexes

被引：1

作者：

Zakharov, Alexander V. ^{[1
]}

机构：

[1] Ivanovo State Univ Chem & Technol, Res Inst Chem Macroheterocycl Cpds, Ivanovo 153000, Russia

来源：

MACROHETEROCYCLES | 2012年 / 5卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

Zirconium; porphyrin; phthalocyanine; porphyrazine; density functional theory; molecular structure; vibrational spectra; TRANSITION-METAL PORPHYRINS; PHASE ELECTRON-DIFFRACTION; CRYSTAL-STRUCTURE; BASIS-SETS; POLARIZATION FUNCTIONS; REACTIVITY; DIALKYL;

D O I：

10.6060/mhc2012.120257z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular structures, vibrational spectra and electronic spectra of oxozirconium porphyrin, octamethylporphyrin, porphyrazine and phthalocyanine have been studied by density functional theory and time-dependent density functional theory calculations utilizing B3LYP method and triple-zeta valence basis sets.

引用

页码：125 / 130

页数：6