title: UV-Vis identification and DFT-assisted prediction of structures of Cu(II)-alkyl chlorocomplexes.
abstract: The structures of paramagnetic copper complexes, the products of photolysis of tetrachlorocuprates of quaternary ammonium in frozen solvents, earlier denoted as 1-Cu and 2-Cu, were established on the basis of comparison of experimental and theoretical UV-vis spectra. UV-vis spectra of photolysis products were registered at 77-116 K. Comparison with the EPR data in this temperature range allowed to assign photolysis products bands in the vis spectrum either to 1-Cu or to 2-Cu. Model structures for 1-Cu and 2-Cu were proposed. TD-DFT calculated spectra of model compounds along with CuCl(4)(2-) anion are in excellent agreement with the experiment. The comparison of UV-vis and EPR data and results of TD-DFT calculations evidence that 1-Cu and 2-Cu are paramagnetic organochlorocuprates(II) with general formulas Cu(II)Cl(2)R and Cu(II)Cl(3)R, respectively, where R is (-C(6)H(12))N(+)(C(6)H(13))(3).
authors.affiliation: Chemistry Department, Lomonosov Moscow State University, Leninskiye Gory 1-3, Moscow, Russia. aalchm@gmail.com
authors.forename: Oleg I
authors.initials: OI
authors.lastname: Gromov
authors.forename: Ekaterina M
authors.initials: EM
authors.lastname: Zubanova
authors.forename: Elena N
authors.initials: EN
authors.lastname: Golubeva
authors.forename: Victor F
authors.initials: VF
authors.lastname: Plyusnin
authors.forename: Georgii M
authors.initials: GM
authors.lastname: Zhidomirov
authors.forename: Mikhail Y
authors.initials: MY
authors.lastname: Melnikov