Effect of Meso-Submissions to Electronic Structure and Optical Properties of Ruffled Si Porphyrins Relatives

Abstract:

A series of silicon (VI) porphyrins compounds with varying meso substitutions Si (TPP)Cl₂ (where X=5,10,15,20-tetraphenylporphyrin), Si (TFP)Cl₂ (X=5,10,15,20-tetrafluorenylporphyrin), Si (TQP)Cl₂(X=5‚10‚15‚20-tetra (2,3,6,7-tetrahydro-1H,5H-benzo [ij] puinolizine) porphyrin),Si (TMP)Cl₂(X=5,10,15,20-tetra (N,N-dimethylphenyl) porphyrin) have been investigated using density functional theory (DFT) to assess the influence of ruffled conformation on the electronic structures, frontier molecular orbital, charge carrier transport, electronic spectra. The electronic structures reveal that all these Si porphyrins display visible ruffling distortion, as the dihedral angle Cα₂-N₂-N₄-Cα₄ are ca. 30 ̊. And calculations confirm that ruffed distortion result in higher LUMO energies, lower EA values than corresponding planed Zn porphyrins, especial for similar λ_hole and λ_electron values. These calculations suggest that the ruffled conformation bring about better charge injection and transport, which would broaden the application of distorted porphyrin in several different fields.

• Periodical: Advanced Materials Research (Volume 1028)
• Pages: 7-13
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1028.7
• Online since: September 2014
• Authors: Guo Jun Kang, Chao Song, Xue Feng Ren*
• Keywords: Charge Injection, Charge Transport, Density Functional Theory (DFT), Ruffled Porphyrin

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