Citation: XU Hui-Ying, WANG Wei. Interaction between Mg-Porphyrin and Nitrogen, Oxygen Heterocyclic Compounds[J]. Acta Physico-Chimica Sinica, ;2011, 27(11): 2565-2570. doi: 10.3866/PKU.WHXB20111127 shu

Interaction between Mg-Porphyrin and Nitrogen, Oxygen Heterocyclic Compounds

XU Hui-Ying ^1, ,
WANG Wei ²

1.
1. College of Biology & Environment Engineering, Zhejiang Shuren University, Hangzhou 310015, P. R. China;
2. Zhenhai Environmental Monitoring Station, Ningbo 315200, Zhejiang Province, P. R. China

Received Date: 4 July 2011
Available Online: 15 September 2011
Fund Project: 浙江省教育厅科研项目(Y200803060)资助 (Y200803060)

The interaction between nitrogen-oxygen heterocyclic compounds and a host (magnesium porphyrin) was investigated. The results showed that the magnesium atoms in the magnesium porphyrin and porphin ring were not coplanar and at a smaller dihedral angle the extent of its non-coplanar nature increased. Natural bond orbital (NBO) analysis indicated that the interaction between the lone pair of electrons on the nitrogen and oxygen atoms and the unoccupied lone pair orbital of magnesium contributes significantly to the stability of the complexes. The reduced density gradient (RDG) isosurface map and the scatter diagram indicated the location and intensity of the axial coordination interactions and the surrounding hydrogen bonding interactions. The conceptual density functional theory (DFT) parameter indicated that the complex compounds are less thermodynamically stable than magnesium porphyrin, however, they have higher reactivity. Aromatic calculations revealed that the interaction between the oxygen-containing heterocycles and the host compound made the porphin ring in the complexes anti-aromatic while the interaction between the nitrogen-containing heterocyclic and the host made the porphin ring in the complexes regionally aromatic.
- Magnesium porphyrin,
- RDG iso-surface map,
- Coordination interaction,
- Natural bond orbital,
- Aromaticity
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