UV-Vis Identification and DFT-Assisted Prediction of Structures of CU(II)-Alkyl Chlorocomplexes Full article
Journal |
The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Output data | Year: 2012, Volume: 116, Number: 47, Pages: 11581-11585 Pages count : 5 DOI: 10.1021/jp309222y | ||||||||
Tags | Copper compounds; Density functional theory; Model structures; Paramagnetism; Photolysis | ||||||||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 10-03-00603 |
2 | Russian Foundation for Basic Research | 12-03-31130 |
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).
Cite:
Gromov O.I.
, Zubanova E.M.
, Golubeva E.N.
, Plyusnin V.F.
, Zhidomirov G.M.
, Melnikov M.Y.
UV-Vis Identification and DFT-Assisted Prediction of Structures of CU(II)-Alkyl Chlorocomplexes
The Journal of Physical Chemistry A. 2012. V.116. N47. P.11581-11585. DOI: 10.1021/jp309222y WOS Scopus РИНЦ
UV-Vis Identification and DFT-Assisted Prediction of Structures of CU(II)-Alkyl Chlorocomplexes
The Journal of Physical Chemistry A. 2012. V.116. N47. P.11581-11585. DOI: 10.1021/jp309222y WOS Scopus РИНЦ
Dates:
Submitted: | Sep 17, 2012 |
Accepted: | Nov 6, 2012 |
Published print: | Nov 6, 2012 |
Published online: | Nov 14, 2012 |
Identifiers:
Web of science | WOS:000311650200012 |
Scopus | 2-s2.0-84870456223 |
Elibrary | 20495034 |
Chemical Abstracts | 2012:1634436 |
Chemical Abstracts (print) | 157:708682 |
OpenAlex | W2001026150 |