Structures and thermodynamic properties of aluminum oxyhalides: A computational study

Zoltán Varga, Magdolna Hargittai

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The molecular geometries and vibrational frequencies of aluminum oxyhalides, AlOX, and their dimers, (AlOX)2, have been calculated by MP2 and density functional methods. The monomeric molecules are linear while the dimers have a D 2h -symmetry geometry with a four-membered ring, in which the oxygen atoms serve as bridging ligands. Different thermodynamic properties have been calculated; for AlOBr and AlOI for the first time.

Original languageEnglish (US)
Pages (from-to)595-602
Number of pages8
JournalStructural Chemistry
Volume19
Issue number4
DOIs
StatePublished - Aug 2008

Bibliographical note

Funding Information:
Acknowledgment We acknowledge the support of the Hungarian Scientific Research Fund (OTKA K 60365).

Keywords

  • (AlOX) dimers
  • AlOBr
  • AlOCl
  • AlOF
  • AlOI
  • Aluminum oxyhalides
  • Molecular structure

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