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Theory of Ferrocenyl Compounds

Organoiron Compounds (2013)

  1. Etienne Derat1,
  2. Karine Costuas2,
  3. François Volatron3

Published Online: 14 DEC 2012

DOI: 10.1002/9780470682531.pat0662

Patai's Chemistry of Functional Groups

Patai's Chemistry of Functional Groups

How to Cite

Derat, E., Costuas, K. and Volatron, F. 2012. Theory of Ferrocenyl Compounds. Patai's Chemistry of Functional Groups. .

Author Information

  1. 1

    Institut Parisien de Chimie Moléculaire, Sorbonne Universités, 75005 Paris, France

  2. 2

    Sciences Chimiques de Rennes, Campus de Beaulieu, 35042 Rennes, Cedex, France

  3. 3

    Laboratoire de Chimie Théorique, Sorbonne Universités, 75005 Paris, France

Publication History

  1. Published Online: 14 DEC 2012


The aim of this chapter is to introduce the basic knowledge necessary to understand the electronic structure of ferrocenyl compounds. Molecular orbitals analysis is presented first, followed by a more contemporary description by density functional theory or elaborated ab initio calculations. In order to correlate computational results with experimental data, recent theoretical analysis of vibrational and Mössbauer spectroscopy, redox and excited states, are summarized. Due to numerous applications in non-linear optics, calculated properties of ferrocenyl compounds in this field are presented. Catalytic and biological processes involving derivatives of ferrocenyl compounds have been studied from a theoretical point of view and are reviewed here. Ferrocenyl compounds are often used as a building block for constructing bigger chemical systems; simulation of large systems is a challenge, especially when involving metallic compounds. Nevertheless, some theoretical studies hav been done in that field (e.g. nanoparticles decorated with ferrocene or ferrocenyl compounds grafted onto gold surfaces) and are discussed in this chapter.


  • ferrocene;
  • theory;
  • computations;
  • DFT;
  • molecular orbitals;
  • spectroscopy