Quantum chemical study of the 1:1 complex between ferrocene and zinc porphyrin, a building-block of charge-transfer molecular materials

Fabio Pichierri, Akiko Sekine, Tomoyuki Yamamoto

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

The molecular and electronic structure of the 1:1 charge-transfer complex between ferrocene (Fc) and zinc porphyrin (ZnP) are investigated with the aid of dispersion-corrected density functional theory (DFT) calculations. Four stable configurations were obtained, two with the Fc molecule laying on the ZnP plane and the other two where Fc interacts with the porphyrin's perimeter. The dipole moment vectors of these Fc:ZnP complexes indicate that they are stabilized by the transfer of electronic charge density from Fc to ZnP or vice versa.

Original languageEnglish
Pages (from-to)1425-1427
Number of pages3
JournalMaterials Transactions
Volume56
Issue number9
DOIs
Publication statusPublished - 2015 Jan 1

Keywords

  • Charge-transfer materials
  • Ferrocene
  • Molecular design
  • Quantum chemistry

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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