title: Crystal structure of low-dimensional Cu(I) iodide: DFT prediction of cuprophilic interactions.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road, Oxford, UKOX1 3QR.
authors.forename: Navaratnarajah
authors.initials: N
authors.lastname: Kuganathan
authors.forename: Jennifer C
authors.initials: JC
authors.lastname: Green
mesh_terms: 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
chemical_list: D007454:Iodides; D003300:Copper; C073870:cuprous iodide