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Russian Journal of General Chemistry

, Volume 76, Issue 4, pp 580–582 | Cite as

Borabenzene and pentafluoroborabenzene adducts with dinitrogen, xenon and krypton: A quantum-chemical study

  • S. G. Semenov
  • Yu. F. Sigolaev
Article

Abstract

Structural parameters of borabenzene and pentafluoroborabenzene molecules and their adducts with N2, Xe, and Kr are calculated by the B3LYP quantum-chemical method. The adducts C6F5B·(N2, Xe, Kr) are characterized by the formation energies 36, 26, and 8 kcal mol−1, bond lengths 1.45, 2.23, and 2.21 Å, charges +0.2 (N2), +0.4 (Xe), and +0.3 au (Kr), and dipole moments 2.8, 7.0, and 6.0 D, respectively. The adducts C6H5B · (N2, Xe) have the total energies 18 and 11 kcal mol−1, bond lengths 1.48 and 2.45 Å, charges +0.1 (N2) and +0.3 au (Xe), and dipole moments 0.8 and 4.0 D, respectively. Unsubstituted borabenzene does not form a chemical bond with krypton.

Keywords

Adduct Total Energy Bond Length Dipole Moment Xenon 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Inc. 2006

Authors and Affiliations

  • S. G. Semenov
    • 1
  • Yu. F. Sigolaev
    • 1
  1. 1.St. Petersburg State UniversitySt. PetersburgRussia

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