Study on the Correlation between Molecular Frontier Orbital Energy and Catalytic Activity of Cobalt Porphyrins

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (22): 2228-2232. Previous Articles Next Articles

钴卟啉催化剂的前线轨道能级与其催化活性的相关性研究

张燕慧¹, 佘远斌², 钟儒刚¹, 周贤太², 纪红兵³

1. 北京工业大学生命科学与生物工程学院, 北京, 100022;
2. 北京工业大学绿色化学研究室, 北京, 100022;
3. 华南理工大学化工与能源学院, 广州, 510640

投稿日期:2004-03-25 修回日期:2004-07-09 发布日期:2014-02-17
通讯作者: 佘远斌,E-mail:sheyb@bjut.edu.cn E-mail:sheyb@bjut.edu.cn
基金资助:
北京市自然科学基金(No.2002002)和北京市科技新星计划(No.953811200)资助项目.

Study on the Correlation between Molecular Frontier Orbital Energy and Catalytic Activity of Cobalt Porphyrins

ZHANG Yan-Hui¹, SHE Yuan-Bin², ZHONG Ru-Gang¹, ZHOU Xian-Tai², JI Hong-Bing³

1. College of Life Science and Bio-engineering, Beijing 100022;
2. Laboratory of Green Chemistry, Beijing University of Technology, Beijing 100022;
3. School of Chemical and Energy Engineering, South China University of Technology, Guangzhou 510640

Received:2004-03-25 Revised:2004-07-09 Published:2014-02-17

Abstract

cobalt porphyrin catalysts were designed and synthesized, and their catalytic activities for oxidation of p-nitrotoluene (PNT) to p-nitrobenzoic acid (PNBA) were investigated in the presence of molecular oxygen under mild conditions (55℃, 2.0 MPa). It was found that the 12 cobalt porphyrins had considerable catalytic activity for the reaction. The correlation between molecular frontier orbital energies of all the cobalt porphyrins and their catalytic activities was investigated by means of the PM3 semi-empirical molecular orbital method, and the result presented that the catalytic activity of 4-coordination or 5-coordination of cobalt porphyrins was related with E_HOMO and ΔE_L-H. ΔE_L-H had greater impact on catalytic activity than E_HOMO, and the lower the E_HOMO and ΔE_L-H, the higher the catalytic activity.

Key words: cobalt porphyrin catalyst, molecular frontier orbital energy, catalytic activity, correlation, PM3

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ZHANG Yan-Hui, SHE Yuan-Bin, ZHONG Ru-Gang, ZHOU Xian-Tai, JI Hong-Bing. Study on the Correlation between Molecular Frontier Orbital Energy and Catalytic Activity of Cobalt Porphyrins[J]. Acta Chimica Sinica, 2004, 62(22): 2228-2232.

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钴卟啉催化剂的前线轨道能级与其催化活性的相关性研究

Study on the Correlation between Molecular Frontier Orbital Energy and Catalytic Activity of Cobalt Porphyrins

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