The NaDyBr4 complex; its molecular structure and thermodynamic properties

Zoltán Varga, Magdolna Hargittai

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Abstract

The molecular geometry, vibrational frequencies, relative stabilities, and some thermodynamic properties of different isomers of the NaDyBr4 complex were determined by computation. We investigated, to our knowledge for the first time for such a complex, the possible effect of the partially filled 4f orbitals on the molecular properties of an MLnX4 complex by using a "small core" effective core potential of the Stuttgart group. The tridentate complex, with three Na-Br bridges, was found to be the ground-state structure with the bidentate one only about 4-6 kJ/mol higher in energy. The relative abundance of these isomers changes with temperature and at the high-temperature conditions of a metal halide lamp the bidentate isomer is the more abundant isomer.

Original languageEnglish (US)
Pages (from-to)225-233
Number of pages9
JournalStructural Chemistry
Volume17
Issue number2
DOIs
StatePublished - Mar 1 2006

Keywords

  • Complex halides
  • Molecular structure
  • NaDyBr

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