Density functional theory investigations of geometries and electronic spectra of lithium phthalocyanines

Liu X; Xu LC; He TJ; Chen DM; Liu FC

Chemical Physics Letters, Vol.379, No.5-6, 517-525, 2003

DOI10.1016/j.cplett.2003.08.065 Export Citation

Density functional theory investigations of geometries and electronic spectra of lithium phthalocyanines

The ground-state geometries of dilithium and monolithium complexes of phthalocyanine (Li2Pc and LiPc) and three reduced/oxidized species of LiPc (i.e., [LiPc](-), [LipC](2-) and [LiPc](+)) have been studied with the density functional theory. It was shown that Li2Pc has a stable D-4h structure with the two lithium atoms bonded symmetrically up and below the Pc plane. Both LiPc and [LiPc](-) have a planar D-4h structure whereas [LiPc](+) has a significantly saddle-distorted D-2d structure. [LipC](2-) has a planar D-2h structure with a rectangular distortion due to the ground state Jahn-Teller effect. Electronic absorption spectra of Li2Pc and LiPc were calculated with the time-dependent DFT method, and the results are in good agreement with the experiments. (C) 2003 Elsevier B.V. All rights reserved.