Quantum Chemistry of Organocuprates as Intermediates of Catalytic and Photochemical Reactions Review
Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Output data | Year: 2016, Volume: 116, Number: 4, Pages: 295-300 Pages count : 6 DOI: 10.1002/qua.24982 | ||||||
Tags | DFT, electronic structure, geometry, organocuprates, spectroscopy | ||||||
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Abstract:
Organocuprates (II) and (III) are intermediates of catalytic and photochemical reactions; nevertheless, in many cases their structure and reaction ability are unclear. Quantum-chemical calculations performed within the framework of density functional theory allowed to confirm some experimental evidences of existence of such organometallic compounds. In this article, composition and geometry of organocopper transients were estimated via comparing of experimental and calculated energies of electronic transitions and g-tensors. The formation of r-bond CuAC(sp3) in adducts of Cu(I) and Cu(II) complexes with alkyl-type radicals was corroborated by Natural Bonding Orbital analysis. The nuclearity of Cu(II) chloride complexes influences the mechanism of their interaction with alkyl radicals.
Cite:
Golubeva E.N.
, Gromov O.I.
, Zhidomirov G.M.
, Zubanova E.M.
Quantum Chemistry of Organocuprates as Intermediates of Catalytic and Photochemical Reactions
International Journal of Quantum Chemistry. 2016. V.116. N4. P.295-300. DOI: 10.1002/qua.24982 WOS Scopus РИНЦ
Quantum Chemistry of Organocuprates as Intermediates of Catalytic and Photochemical Reactions
International Journal of Quantum Chemistry. 2016. V.116. N4. P.295-300. DOI: 10.1002/qua.24982 WOS Scopus РИНЦ
Files:
Full text from publisher
Dates:
Submitted: | Apr 29, 2015 |
Accepted: | Jul 1, 2015 |
Published online: | Jul 29, 2015 |
Published print: | Feb 15, 2016 |
Identifiers:
Web of science | WOS:000368089300005 |
Scopus | 2-s2.0-84954396665 |
Elibrary | 27037138 |
Chemical Abstracts | 2015:1234759 |
OpenAlex | W1809143155 |
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