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

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