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- W1517454916 abstract "Abstract 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." @default.
- W1517454916 created "2016-06-24" @default.
- W1517454916 creator A5041340904 @default.
- W1517454916 creator A5076827117 @default.
- W1517454916 creator A5086955566 @default.
- W1517454916 date "2012-12-14" @default.
- W1517454916 modified "2023-10-12" @default.
- W1517454916 title "Theory of Ferrocenyl Compounds" @default.
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