The molecular structure of different species of cuprous chloride from gas-phase electron diffraction and quantum chemical calculations

Magdolna Hargittai, Peter Schwerdtfeger, Balázs Réffy, Reuben Brown

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

The molecular geometry of gaseous cuprous chloride oligomers was determined by gas-phase electron diffraction at two different temperatures. Quantum chemical calculations were also performed for CunCln (n=1-4) molecules. A complex vapor composition was found in both experiments. Molecules of Cu3Cl3 and Cu4Cl4 were present at the lower temperature (689 K), while dimeric molecules (Cu2Cl2) were found in addition to the trimers and tetramers at the higher temperature (1333 K). All CunCln species were found to have planar rings by both experiment and computation. The bond lengths from electron diffraction (rg) at 689 K are 2.166 ± 0.008 Å and 2.141 ± 0.008 Å and the Cu-Cl-Cu bond angles are 73.9 ± 0.6° and 88.0 ± 0.6° for the trimer and the tetramer, respectively. At 1333 K the bond lengths are 2.254 ± 0.011 Å, 2.180 ± 0.011 Å, and 2.155 ± 0.011 Å, and the Cu-Cl-Cu bond angles 67.3 ± 1.1°, 74.4 ± 1.1̊, and 83.6 ± 1.1° for the dimer, trimer, and tetramer, respectively.

Original languageEnglish
Pages (from-to)327-333
Number of pages7
JournalChemistry - A European Journal
Volume9
Issue number1
DOIs
Publication statusPublished - Jan 3 2003

Keywords

  • Copper
  • Electron diffraction
  • Halides
  • Molecular structure
  • Quantum chemical calculation

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry

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