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• W2067602529 endingPage "6370" @default.
• W2067602529 startingPage "6363" @default.
• W2067602529 abstract "Density functional theory (DFT) and time-dependent DFT calculations were carried out to comparatively describe the molecular structures, molecular orbital energy gaps, atomic charges, infrared (IR) and Raman spectra, and UV-vis spectra of PbPc (1), PbPc(alpha-OC2H5)4 (2), and PbPc(alpha-OC5H11)4 (3) {Pc2- = dianion of phthalocyanine; [Pc(alpha-OC2H5)4]2- = dianion of 1,8,15,22-tetra-ethoxyphthalocyanine; [Pc(alpha-OC5H11)4]2- = dianion of 1,8,15,22-tetrakis(3-pentyloxy)phthalocyanine}. The calculated structural data of compounds 1 and 3 and the simulated IR and UV-vis spectra of 3 are compared with X-ray crystallography molecular structures and the experimental absorption spectra respectively to verify the performance of the B3LYP method and the LANL2DZ basis set. Substitution of bulky alkoxy groups at the nonperipheral positions of the phthalocyanine ring adds obvious effect to the molecular structure of phthalocyaninato lead compounds by deflecting the isoindole units in the direction that the isoindole units extends and distorting them in the C4 axis direction due to the steric hindrance. Both the calculated IR and UV-vis absorption spectra of 3 correspond well with the experimental results." @default.
• W2067602529 created "2016-06-24" @default.
• W2067602529 creator A5045654970 @default.
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• W2067602529 creator A5080474322 @default.
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• W2067602529 date "2005-06-28" @default.
• W2067602529 modified "2023-09-27" @default.
• W2067602529 title "Structures and Properties of 1,8,15,22-Tetrasubstituted Phthalocyaninato-Lead Complexes: The Substitutional Effect Study Based on Density Functional Theory Calculations" @default.
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• W2067602529 doi "https://doi.org/10.1021/jp0511449" @default.
• W2067602529 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16833979" @default.
• W2067602529 hasPublicationYear "2005" @default.
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