Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)

Article ID	Journal	Published Year	Pages	File Type
5395028	Computational and Theoretical Chemistry	2011	8 Pages	PDF

Abstract

âº Electronic absorption spectra of bis-metal complexes of hexaphyrin were modeled. âº Geometrical structure and electronic structures were investigated. âº Absorption wavelengths and transition properties computed with TD-DFT and LDM. âº LDM theory explain the mutual effects of the atomic. âº Contributions of the phenyl rings in meso-carbons are quite important.

Keywords

Hexaphyrin Electronic spectrum Time-dependent density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

Preview

Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)

Authors

Gang Sun, Hongli Li, Song Jiang, Xue Wang, Chang Liu, Qiang Fu,