Crystal structure of low-dimensional Cu(I) iodide: DFT prediction of cuprophilic interactions.
Density functional theory calculations of the crystal structure of copper(I) iodide encapsulated within small diameter single walled nanotubes predict edge sharing tetrahedra of copper atoms, bridged by iodine, with Cu-Cu near neighbour distances varying from 2.42 to 2.72 A indicating a strong closed shell cuprophilic interaction.
Kuganathan
Navaratnarajah
N
Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford, UKOX1 3QR.
Green
Jennifer C
JC
D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D007454:Iodides / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D043942:Nanotubes / Q000737:chemistry; D011789:Quantum Theory
D007454:Iodides; D003300:Copper; C073870:cuprous iodide