Electronic structure and spectra of nitrosyl complexes with cobalt and manganese porphyrins

Jaworska M.; Lodowski P.

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Electronic structure and spectra of nitrosyl complexes with cobalt and manganese porphyrins

机译：亚硝酰基钴和锰卟啉配合物的电子结构和光谱

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The DFT calculations for nitrosyl manganese and cobalt porphyrins were carried out with the use of several density functionals. The binding energy of nitrosyl ligand and spin state of nitrosyl-free manganese porphyrin were determined. The best values of binding energy are obtained from the OLYP functional. The NBO analysis of metal-nitrosyl bonding was performed. Electronic spectra of nitrosyl cobalt and manganese porphyrin were calculated with the TDDFT method. The calculated electronic transitions agree well with the experimental data except for the Soret band of (Por)Mn(NO), where they are 0.3-0.5 eV higher in energy than the experimental ones.

机译：使用多个密度泛函对亚硝酰基锰和钴卟啉进行了DFT计算。测定了亚硝酰基配体的结合能和无亚硝酰基锰卟啉的自旋态。结合能的最佳值是从OLYP官能团获得的。进行了金属-亚硝酰基键合的NBO分析。用TDDFT法计算了亚硝酰基钴和锰卟啉的电子光谱。除了（Por）Mn（NO）的Soret带外，计算出的电子跃迁与实验数据非常吻合，后者的能量比实验值高0.3-0.5 eV。

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《Structural Chemistry》 |2012年第5期|共16页
作者
Jaworska M.; Lodowski P.;
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正文语种 eng
中图分类结构化学;
关键词
Cobalt; DFT; Manganese; Nitrosyl; Porphyrin; TDDFT;

机译：钴;DFT;锰;亚硝基;卟啉;TDDFT;

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1. Electronic structure and spectra of nitrosyl complexes with cobalt and manganese porphyrins [J] . Maria Jaworska, Piotr Lodowski Structural Chemistry . 2012,第5期

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Electronic structure and spectra of nitrosyl complexes with cobalt and manganese porphyrins

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