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

doi:10.2320/matertrans.MA201561

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 journal › Article › peer-review

3 Citations (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 language	English
Pages (from-to)	1425-1427
Number of pages	3
Journal	Materials Transactions
Volume	56
Issue number	9
DOIs	https://doi.org/10.2320/matertrans.MA201561
Publication status	Published - 2015

Keywords

Charge-transfer materials
Ferrocene
Molecular design
Quantum chemistry

ASJC Scopus subject areas

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

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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.",

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AU - Pichierri, Fabio

AU - Sekine, Akiko

AU - Yamamoto, Tomoyuki

PY - 2015

Y1 - 2015

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AB - 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.

KW - Charge-transfer materials

KW - Ferrocene

KW - Molecular design

KW - Quantum chemistry

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SN - 1345-9678

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

Abstract

Keywords

ASJC Scopus subject areas

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