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Boron pp 49-95 | Cite as

Computational Studies of Metallaboranes and Metallacarboranes

  • Alexandru Lupan
  • R. Bruce King
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 20)

Abstract

Computations based on quantum chemistry, particularly density functional theory methods, have provided valuable insights into the structure, bonding, thermochemistry, and chemical reactivity of diverse polyhedral metallaboranes. Examples of such computations are provided for metallaboranes having central polyhedra with five to 16 vertices.

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© Springer International Publishing Switzerland 2015

Authors and Affiliations

  1. 1.Department of Chemistry, Faculty of Chemistry and Chemical EngineeringBabeș-Bolyai UniversityCluj-NapocaRomania
  2. 2.Department of ChemistryUniversity of GeorgiaAthensUSA

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