Compounds with the copper(II)-carbon bond: EPR spectroscopy and quantum chemistry

Gromov, Oleg I.; Голубева, Е. Н.; Zhidomirov, G. M.; Melnikov, Mikhail Ya.

doi:10.1134/s0012501613050011

Cited by 3 publications

(1 citation statement)

References 11 publications

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“…Copyright 2012 American Chemical Society. [30] from [14] from [37] from [37] UV-vis spectra bands, cm 21[c] 18862 18862 22008 22066 18982 from [29] from [29] 23646 23696 from [29] from [29] [a] Calculated g-tensor used as first approximation for exp. spectra simulation.…”

Section: Organocuprates(ii)mentioning

confidence: 99%

Quantum chemistry of organocuprates as intermediates of catalytic and photochemical reactions

Голубева

Gromov

Zhidomirov

et al. 2015

Int J of Quantum Chemistry

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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(sp 3 ) 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.

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Section: Organocuprates(ii)mentioning

confidence: 99%

Quantum chemistry of organocuprates as intermediates of catalytic and photochemical reactions

Голубева

Gromov

Zhidomirov

et al. 2015

Int J of Quantum Chemistry

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Gauge-origin dependence in electronic g-tensor calculations

Glasbrenner

Vogler

Ochsenfeld

2018

The Journal of Chemical Physics

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We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with the spin-orbit mean field ansatz. Our data suggest in accordance with previous studies that g-tensor calculations employing a common gauge-origin are sufficiently accurate for small molecules; however, for extended molecules, the introduced errors can become relevant and significantly exceed the basis set error. Using calculations with the spin-orbit mean field ansatz and gauge-including atomic orbitals as a reference, we furthermore show that the accuracy and reliability of common gauge-origin approaches in larger molecules depends strongly on the locality of the spin density distribution. We propose a new pragmatic ansatz for choosing the gauge-origin which takes the spin density distribution into account and gives reasonably accurate values for molecules with a single localized spin center. For more general cases like molecules with several spatially distant spin centers, common gauge-origin approaches are shown to be insufficient for consistently achieving high accuracy. Therefore the computation of g-tensors using distributed gauge-origin methods like gauge-including atomic orbitals is considered as the ideal approach and is recommended for larger molecular systems.

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Photochemical transformations of quaternary ammonium tetrachlorocuprates on an aerosil surface

Gromov

Terekhin

Лобанов

et al. 2013

Russ. J. Phys. Chem. B

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Compounds with the copper(II)-carbon bond: EPR spectroscopy and quantum chemistry

Cited by 3 publications

References 11 publications

Quantum chemistry of organocuprates as intermediates of catalytic and photochemical reactions

Quantum chemistry of organocuprates as intermediates of catalytic and photochemical reactions

Gauge-origin dependence in electronic g-tensor calculations

Photochemical transformations of quaternary ammonium tetrachlorocuprates on an aerosil surface

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