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http://dx.doi.org/10.5012/bkcs.2013.34.12.3727

Interaction between Metalloporphyrins and Diazine Tautomers  

Xu, Huiying (College of Biology & Environment Engineering, Zhejiang Shuren University (East China))
Wang, Wei (Zhenhai Environmental Monitoring Station (East China))
Zhu, Jianqing (Department of Basic Courses, Zhejiang Shuren University (East China))
Xu, Xiaolu (College of Biology & Environment Engineering, Zhejiang Shuren University (East China))
Zhang, Deyong (College of Biology & Environment Engineering, Zhejiang Shuren University (East China))
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.12, 2013 , pp. 3727-3732 More about this Journal
Abstract
The interaction between metalloporphyrins and diazine tautomers was investigated using quantum chemistry method. The results showed that the metal atom in the metalloporphyrin was not coplanar with porphin ring, and zinc porphyrin has the most extent of its non-coplanar nature. The most stable complex in nine complexes was iron porphyrin. NBO analysis indicated that the interaction between the lone pair of electrons on the nitrogen atom and the unoccupied lone pair orbital of metal contributes significantly to the stability of the complexes. Through the conceptual DFT parameter and Fukui dual descriptor, the thermodynamic stability and reactivity of complexes were analyzed. The density difference function (DDF) analyzes were performed to explore the rearrangement of electronic density after the coordination interaction. NICS calculation indicated that metalloporphyrin aromaticity was reduced after the coordination interaction, and aromaticity of diazine tautomer was increased along direction vector of the coordination interaction force.
Keywords
Metalloporphyrin; Coordination interaction; Density difference function (DDF); Fukui function; Aromaticity;
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