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

研究成果: Article査読

3 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)1425-1427
ページ数3
ジャーナルMaterials Transactions
56
9
DOI
出版ステータスPublished - 2015 1 1

ASJC Scopus subject areas

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

フィンガープリント 「Quantum chemical study of the 1:1 complex between ferrocene and zinc porphyrin, a building-block of charge-transfer molecular materials」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル