title: Tris-isocyanide copper(I) complexes: Synthetic, structural, and theoretical study
metadata.name: dc.contributor.author
metadata.value: Melekhova, Anna A.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Novikov, Alexander S.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Luzyanin, Konstantin V.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Bokach, Nadezhda A.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Starova, Galina L.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Gurzhiy, Vladislav V.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Kukushkin, Vadim Yu.
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2016-04-07T16:24:50Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2016-04-07T16:24:50Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2015
metadata.lang: -
metadata.name: dc.identifier.citation
metadata.value: Inorganica Chimica Acta 434 (2015) 31–36
metadata.lang: en_GB
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/1931
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: The reaction of CuBr with 3 equiv of CNR in CHCl3 at RT furnished the pure tris-isocyanide complexes
  [CuBr(CNR)3] [R = 2,6-Me2C6H3 (Xyl) (1), 2-Cl-6-MeC6H3 (2), 2-Naphthyl (3), C6H11 (Cy) (4)] in 85–99%
  isolated yield. Compounds 1–4 were characterized by elemental analyses (C, H, N), high resolution
  ESI+-MS, IR, 1H and 13C{1H} NMR spectroscopic techniques, and by single-crystal X-ray diffraction for 1
  and 2. Coordination polyhedra of these two complexes are intermediate between tetrahedral and trigonal
  pyramidal with three isocyanide and one bromide ligands; the fragment M–C–N is bent [171.2(2)–
  175.6(2) ]. The influence of crystal packing effects on the geometric parameters of 1 as well as nature
  of the coordination Cu–C bonds and bond order of the formal triple C„N bonds in this compound were
  also studied theoretically at the DFT level of theory. The crystal packing effects noticeably affect the values
  of the Cu–C–N angles and lead to a decrease of these angles approximately 10  relative to the gas
  phase geometries. Results of the AIM, NBO, and CDA analyses reveal that the Cu–C coordination bonds
  are of the electrostatic nature. Electrostatic interaction, unlike the covalent one, has no orientation,
  and it is the reason of the curved shape of the metal–ligand fragment.
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: Tris-isocyanide copper(I) complexes: Synthetic, structural, and theoretical study
metadata.lang: en_GB
resources.filename: file.txt
resources.url: https://dspace.spbu.ru/bitstream/11701/1931/1/file.txt
resources.format: Text
resources.size: 4 B