Electronic structures, spectroscopic properties, and reaction activities of porphyrins with alkali metal ions: density functional theory approach to the central metal effects

Author:

Zhao Luyang12,Qi Dongdong2,Zhang Lijuan2,Bai Ming12,Cai Xue23

Affiliation:

1. Marine College, Shandong University at Weihai, Weihai 264209, China

2. Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, China

3. Department of Chemistry, Mudanjiang Normal College, Mudanjiang 157012, China

Abstract

Density functional theory (DFT) calculation method was employed to investigate a series of nine alkali metal porphyrins (alk-Pors), namely HLiPor , HNaPor , HKPor , Li2Por , LiNaPor , LiKPor , Na2Por , NaKPor , and K2Por . These molecules show different configurations depending on different metal ions which locate over the central hole of the porphyrin ligand. Alk-Pors with larger-radius metal ion have smaller binding energy and thus is more difficult to keep stable. Further detailed molecular stability analysis was carried out by noncovalent interaction and electrostatic interaction via RDG and NBO charge distribution. UV-vis spectra of these nine compounds also show different spectral shapes depending on the central metals, and the dominant state transitions with high degeneracy are revealed to be influenced by high molecular symmetric order. Finally their difference in reactivity due to the electronegativity of central metals and the nature of porphyrin rings are predicted by electrostatic potential and Fukui functions.

Publisher

World Scientific Pub Co Pte Lt

Subject

General Chemistry

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