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Theoretical Chemistry Accounts

, Volume 129, Issue 3–5, pp 389–399 | Cite as

Bonding in cationic MOH n + (M = K − La, Hf − Rn; n = 0–2): DFT performances and periodic trends

  • Xinhao ZhangEmail author
  • Helmut SchwarzEmail author
Regular Article

Abstract

The performances of the DFT functionals B3LYP, BHandHLYP, M06, M06-2X, PBE1PBE, TPSSh, X3LYP, and BP86 have been benchmarked with a thermochemistry database containing 50 bond dissociation energies (BDEs) of M–OH n + complexes (n = 0–2). Among the tested methods, B3LYP was found to perform best both in accuracy and error distributions. Next, 162 BDEs (M+–OH n ) (M = K − La, Hf − Rn; n = 0–2) are calculated at the B3LYP/def2-QZVP level of theory and their periodic trends are presented as an overview. Further, the H-atom affinities of MO+ and MOH+ are derived from the calculated BDEs.

Keywords

Bond dissociation energy M–O interaction DFT Benchmark Periodic trends 

Notes

Acknowledgments

Financial support by the Fonds der Chemischen Industrie, the Deutsche Forschungsgemeinschaft (“Cluster of Excellence: Unifying Concepts in Catalysis”) and, for computational resources, the Institut für Mathematik at the Technische Universität Berlin are acknowledged. We thank Dr. Detlef Schröder and Burkhard Butschke for helpful suggestions. X. Z. is grateful to the Alexander von Humboldt-Stiftung for a postdoctoral fellowship.

Supplementary material

214_2010_861_MOESM1_ESM.doc (51 kb)
Supplementary material 1 (DOC 51 kb)

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© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Institut für ChemieTechnische Universität BerlinBerlinGermany

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