Research output: Contribution to journal › Article › peer-review
Copper(II) complexes with BIAN-based ligands: Synthesis, crystal structures, EPR spectra and DFT calculations. / Fomenko, I. S.; Bryzhko, M. V.; Bakaev, I. V. et al.
In: Journal of Molecular Structure, Vol. 1334, 141799, 05.07.2025.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Copper(II) complexes with BIAN-based ligands: Synthesis, crystal structures, EPR spectra and DFT calculations
AU - Fomenko, I. S.
AU - Bryzhko, M. V.
AU - Bakaev, I. V.
AU - Komarovskikh, A. Yu.
AU - Nadolinny, V. A.
AU - Gushchin, A. L.
N1 - The authors thank the Ministry of Science and Higher Education of the Russian Federation (grants No.125021302133-1 and 125021302132-4), the Centre of Collective Usage of NIIC SB RAS.
PY - 2025/7/5
Y1 - 2025/7/5
N2 - The interaction of CuX2 (X = Cl, Br) with 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene (dpp-bian) or 1,2-bis(2,4,6-trimethylphenyl)acenaphthene (tmp-bian) led to the formation of mononuclear copper(II) complexes [Cu(R-bian)X2] (X = Br, R = tmp (1), dpp (2); X = Cl, R = tmp (3), dpp (4)). The complexes were characterized using elemental analysis, IR and UV-vis spectroscopies. The electron paramagnetic resonance (EPR) parameters of all complexes were investigated. The crystal structures of complexes 1–4 was determined using X-ray diffraction analysis. The coordination environment of the Cu(II) ion exhibited a variation from a disordered square planar to tetrahedral. In complexes 1 and 4, two independent {Cu(R-bian)X2} fragments were observed, with a different angle θ between the planes XCuX and NCuN. Short intermolecular CH…Cu contacts were found in all structures. DFT analysis showed that the found g-tensors are consistent with the predictions of crystal field theory for tetracoordinated copper(II) complexes. The spin-orbit coupling resulted in slightly larger g-tensor isotropic values for the bromide complexes in comparison to the chloride ones.
AB - The interaction of CuX2 (X = Cl, Br) with 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene (dpp-bian) or 1,2-bis(2,4,6-trimethylphenyl)acenaphthene (tmp-bian) led to the formation of mononuclear copper(II) complexes [Cu(R-bian)X2] (X = Br, R = tmp (1), dpp (2); X = Cl, R = tmp (3), dpp (4)). The complexes were characterized using elemental analysis, IR and UV-vis spectroscopies. The electron paramagnetic resonance (EPR) parameters of all complexes were investigated. The crystal structures of complexes 1–4 was determined using X-ray diffraction analysis. The coordination environment of the Cu(II) ion exhibited a variation from a disordered square planar to tetrahedral. In complexes 1 and 4, two independent {Cu(R-bian)X2} fragments were observed, with a different angle θ between the planes XCuX and NCuN. Short intermolecular CH…Cu contacts were found in all structures. DFT analysis showed that the found g-tensors are consistent with the predictions of crystal field theory for tetracoordinated copper(II) complexes. The spin-orbit coupling resulted in slightly larger g-tensor isotropic values for the bromide complexes in comparison to the chloride ones.
KW - BIAN
KW - Copper(II) complexes
KW - DFT calculations
KW - Diimine ligands
KW - EPR spectroscopy
KW - Synthesis
KW - X-ray diffraction analysis
UR - https://www.mendeley.com/catalogue/9544e385-e9b0-34a2-9ec2-491aab093067/
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85218981323&origin=inward&txGid=e0cc28e3ab790d2391348605c8b9cbab
U2 - 10.1016/j.molstruc.2025.141799
DO - 10.1016/j.molstruc.2025.141799
M3 - Article
VL - 1334
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
M1 - 141799
ER -
ID: 64945321