Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: Long range orbital coupling via porphyrin core

Lijuan Zhang, Dongdong Qi, Yuexing Zhang, Yongzhong Bian*, Jianzhuang Jiang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15- diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds.

Original languageEnglish (US)
Pages (from-to)717-725
Number of pages9
JournalJournal of Molecular Graphics and Modelling
Volume29
Issue number5
DOIs
StatePublished - Feb 1 2011

Keywords

  • Density functional theory
  • Electronic absorption spectra
  • Long range electronic coupling
  • Meso-attached ferrocenylporphyrins
  • Molecular orbital

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

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