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Theoretical Studies of Organometallic Compounds, Part 47; For Part 46 see: A. Kovacs, G. Frenking, Organometallics2001, 20, 2510.
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Structures, Bond Energies, Heats of Formation, and Quantitative Bonding Analysis of Main-Group Metallocenes [E(Cp)2] (E=Be–Ba, Zn, Si–Pb) and [E(Cp)] (E=Li–Cs, B–Tl)†
Article first published online: 14 OCT 2002
DOI: 10.1002/1521-3765(20021018)8:20<4693::AID-CHEM4693>3.0.CO;2-B
© 2002 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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How to Cite
Rayón, V. M. and Frenking, G. (2002), Structures, Bond Energies, Heats of Formation, and Quantitative Bonding Analysis of Main-Group Metallocenes [E(Cp)2] (E=Be–Ba, Zn, Si–Pb) and [E(Cp)] (E=Li–Cs, B–Tl). Chem. Eur. J., 8: 4693–4707. doi: 10.1002/1521-3765(20021018)8:20<4693::AID-CHEM4693>3.0.CO;2-B
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Publication History
- Issue published online: 14 OCT 2002
- Article first published online: 14 OCT 2002
- Manuscript Received: 23 APR 2002
- Abstract
- Article
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- Cited By
Keywords:
- bond energy;
- bonding analysis;
- density functional calculations;
- heats of formation;
- metallocenes
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.