NMR spectra of some reduced symmetry peripheral fused-ring-substituted phthalocyanines: Density functional calculations

Zhang XX; Liu ZQ; Kobayashi N; Jiang JZ

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NMR spectra of some reduced symmetry peripheral fused-ring-substituted phthalocyanines: Density functional calculations

机译：某些对称性降低的周边稠环取代的酞菁的核磁共振谱：密度泛函计算

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Chemical shifts of some reduced symmetry peripheral fused-ring-substituted phthalocyanines, namely Zn3B1N, Zncis2B2N, Zntrans2B2N, Zn1B3N and Zn3B0N, have been calculated at density functional B3LYP level using the gauge-independent atomic orbital (GIAO) method. The geometries were optimized using the 6-31G(d) basis set and the following NMR calculations were performed using 6-31G(d) and 6-311G(d,p) basis sets, respectively. The calculated NMR shielding tensors and chemical shifts are compared with previous experimental results. The chemical shifts are assigned according to the calculated data and satisfying results are obtained. The NMR shielding tensor simulation of Zn3B0N has been raised as a significant theoretical topic. (c) 2006 Published by Elsevier B.V.

机译：已使用密度计独立原子轨道（GIAO）方法在密度泛函B3LYP水平下计算了一些还原的对称性降低的周边稠合环取代的酞菁周边化学位移，即Zn3B1N，Zncis2B2N，Zntrans2B2N，Zn1B3N和Zn3B0N。使用6-31G（d）基组优化几何形状，并分别使用6-31G（d）和6-311G（d，p）基组进行以下NMR计算。计算出的NMR屏蔽张量和化学位移与以前的实验结果进行了比较。根据计算数据分配化学位移，并获得满意的结果。 Zn3B0N的NMR屏蔽张量模拟已经成为一个重要的理论课题。（c）2006年由Elsevier B.V.发布

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2007年第4期|共4页
作者
Zhang XX; Liu ZQ; Kobayashi N; Jiang JZ;
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正文语种 eng
中图分类分析化学;
关键词
fused-ring-substituted phthalocyanine; DFT method; NMR spectra; CHEMICAL-SHIFT; METALLOPORPHYRINS; COMPLEXES; PORPHINE;

机译：稠环取代酞菁;DFT法;NMR光谱;化学位移;金属卟啉;络合物;卟啉;

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1. NMR spectra of some reduced symmetry peripheral fused-ring-substituted phthalocyanines: Density functional calculations [J] . Zhang XX, Liu ZQ, Kobayashi N, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2007,第3a4期

机译：某些对称性降低的周边稠环取代的酞菁的核磁共振谱：密度泛函计算
2. NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes: Density functional calculations [J] . Zhang XX, Kobayashi N, Jiang JZ Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2006,第2期

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3. NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes: Density functional calculations [J] . Zhang XX, Kobayashi N, Jiang JZ Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2006,第3期

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NMR spectra of some reduced symmetry peripheral fused-ring-substituted phthalocyanines: Density functional calculations

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