Premium
The Molecular Structure of Different Species of Cuprous Chloride from Gas‐Phase Electron Diffraction and Quantum Chemical Calculations
Author(s) -
Hargittai Magdolna,
Schwerdtfeger Peter,
Réffy Balázs,
Brown Reuben
Publication year - 2003
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200390027
Subject(s) - trimer , tetramer , chemistry , electron diffraction , dimer , molecule , bond length , crystallography , molecular geometry , diffraction , chloride , unpaired electron , phase (matter) , crystal structure , organic chemistry , physics , optics , enzyme
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 Cu n Cl n ( n =1–4) molecules. A complex vapor composition was found in both experiments. Molecules of Cu 3 Cl 3 and Cu 4 Cl 4 were present at the lower temperature (689 K), while dimeric molecules (Cu 2 Cl 2 ) were found in addition to the trimers and tetramers at the higher temperature (1333 K). All Cu n Cl n species were found to have planar rings by both experiment and computation. The bond lengths from electron diffraction ( r g ) 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 CuClCu bond angles 67.3±1.1°, 74.4±1.1°, and 83.6±1.1° for the dimer, trimer, and tetramer, respectively.