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Updated: Sep 27, 2026

Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV)
Published on: December 29, 2016
Structures, bond energies, heats of formation, and quantitative bonding analysis of main-group metallocenes [E(Cp)2]
Víctor M Rayón1, Gernot Frenking
1Fachbereich Chemie, Philipps-Universität Marburg Hans-Meerwein-Strasse, 35032 Marburg, Germany.
Abstract:
The geometries, metal-ligand bond dissociation energies, and heats of formation of twenty sandwich and half-sandwich complexes of the main-group elements of Groups 1, 2, 13, and 14, and Zn have been calculated with quantum chemical methods. The geometries of the [E(Cp)] and [E(Cp)2] complexes were optimized using density functional theory at the BP86 level with valence basis sets, which have DZP and TZP quality. Improved energy values have been obtained by using coupled-cluster theory at the CCSD(T) level. The nature of the metal-ligand bonding has been analyzed with an energy-partitioning method. The results give quantitative information about the strength of the covalent and electrostatic interactions between En+ and (Cp-)n (n = 1, 2). The contributions of the orbitals with different symmetry to the covalent bonding are also given.
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