| Abstract
| - Density functional theory (DFT) and time-dependent DFT calculations were carried out to comparativelydescribe the molecular structures, molecular orbital energy gaps, atomic charges, infrared (IR) and Ramanspectra, and UV−vis spectra of PbPc (1), PbPc(α-OC2H5)4 (2), and PbPc(α-OC5H11)4 (3) {Pc2- = dianion ofphthalocyanine; [Pc(α-OC2H5)4]2- = dianion of 1,8,15,22-tetra-ethoxyphthalocyanine; [Pc(α-OC5H11)4]2- =dianion of 1,8,15,22-tetrakis(3-pentyloxy)phthalocyanine}. The calculated structural data of compounds 1and 3 and the simulated IR and UV−vis spectra of 3 are compared with X-ray crystallography molecularstructures and the experimental absorption spectra respectively to verify the performance of the B3LYP methodand the LANL2DZ basis set. Substitution of bulky alkoxy groups at the nonperipheral positions of thephthalocyanine ring adds obvious effect to the molecular structure of phthalocyaninato lead compounds bydeflecting the isoindole units in the direction that the isoindole units extends and distorting them in the C4axis direction due to the steric hindrance. Both the calculated IR and UV−vis absorption spectra of 3 correspondwell with the experimental results.
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