Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate

The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]·(C3H7NO)2, is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one CuII cation, two 3-nitrobenzoato ligands, and two dimethylformamide (DMF) molecules, one of which co...

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Autores principales:	Mavlonbek A. Ziyaev, Jamshid M. Ashurov, Alisher G. Eshimbetov, Bakhtiyar T. Ibragimov
Formato:	article
Lenguaje:	EN
Publicado:	International Union of Crystallography 2021
Materias:	crystal structure binuclear copper complex dft calculations dimethylformamide ft–ir spectroscopy 3-nitrobenzoate Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/9ba319622c8446228b1c1e63d5b1ac60
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spelling	oai:doaj.org-article:9ba319622c8446228b1c1e63d5b1ac602021-11-12T11:16:09ZCrystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate2056-989010.1107/S2056989021010999https://doaj.org/article/9ba319622c8446228b1c1e63d5b1ac602021-11-01T00:00:00Zhttp://scripts.iucr.org/cgi-bin/paper?S2056989021010999https://doaj.org/toc/2056-9890The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]·(C3H7NO)2, is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one CuII cation, two 3-nitrobenzoato ligands, and two dimethylformamide (DMF) molecules, one of which coordinates to the CuII cation and one is a solvate molecule. The carboxylate groups of the ligands bridge two CuII cations with a Cu—Cu distance of 2.6554 (6) Å, completing a distorted octahedral O5Cu coordination environment. The dihedral angles between the carboxylate and the aromatic ring planes of the two independent ligands are different from one another, viz. 5.2 (3) and 23.9 (3)°. The three-dimensional structure is consolidated by weak C—H...O interactions and stabilized by π–π stacking interactions between the aromatic rings. The complex and the free ligand were further characterized by Fourier-transform infrared spectroscopy (FT–IR), and the energies of the frontier molecular orbitals of the complex were determined by DFT calculations at the B3LYP/def2-TZVP level of theory.Mavlonbek A. ZiyaevJamshid M. AshurovAlisher G. EshimbetovBakhtiyar T. IbragimovInternational Union of Crystallographyarticlecrystal structurebinuclear copper complexdft calculationsdimethylformamideft–ir spectroscopy3-nitrobenzoateChemistryQD1-999ENActa Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 11, Pp 1164-1169 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	crystal structure binuclear copper complex dft calculations dimethylformamide ft–ir spectroscopy 3-nitrobenzoate Chemistry QD1-999
spellingShingle	crystal structure binuclear copper complex dft calculations dimethylformamide ft–ir spectroscopy 3-nitrobenzoate Chemistry QD1-999 Mavlonbek A. Ziyaev Jamshid M. Ashurov Alisher G. Eshimbetov Bakhtiyar T. Ibragimov Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate
description	The title compound, [Cu2(C7H4NO4)4(C3H7NO)2]·(C3H7NO)2, is a binuclear copper(II) complex located on an inversion center midway between the two copper(II) cations. The asymmetric unit consists of one CuII cation, two 3-nitrobenzoato ligands, and two dimethylformamide (DMF) molecules, one of which coordinates to the CuII cation and one is a solvate molecule. The carboxylate groups of the ligands bridge two CuII cations with a Cu—Cu distance of 2.6554 (6) Å, completing a distorted octahedral O5Cu coordination environment. The dihedral angles between the carboxylate and the aromatic ring planes of the two independent ligands are different from one another, viz. 5.2 (3) and 23.9 (3)°. The three-dimensional structure is consolidated by weak C—H...O interactions and stabilized by π–π stacking interactions between the aromatic rings. The complex and the free ligand were further characterized by Fourier-transform infrared spectroscopy (FT–IR), and the energies of the frontier molecular orbitals of the complex were determined by DFT calculations at the B3LYP/def2-TZVP level of theory.
format	article
author	Mavlonbek A. Ziyaev Jamshid M. Ashurov Alisher G. Eshimbetov Bakhtiyar T. Ibragimov
author_facet	Mavlonbek A. Ziyaev Jamshid M. Ashurov Alisher G. Eshimbetov Bakhtiyar T. Ibragimov
author_sort	Mavlonbek A. Ziyaev
title	Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate
title_short	Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate
title_full	Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate
title_fullStr	Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate
title_full_unstemmed	Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate
title_sort	crystal structure, hirshfeld surface analysis and dft studies of tetrakis(μ-3-nitrobenzoato-κ2o1:o1′)bis[(n,n-dimethylformamide-κo)copper(ii)] dimethylformamide disolvate
publisher	International Union of Crystallography
publishDate	2021
url	https://doaj.org/article/9ba319622c8446228b1c1e63d5b1ac60
work_keys_str_mv	AT mavlonbekaziyaev crystalstructurehirshfeldsurfaceanalysisanddftstudiesoftetrakism3nitrobenzoatok2o1o1bisnndimethylformamidekocopperiidimethylformamidedisolvate AT jamshidmashurov crystalstructurehirshfeldsurfaceanalysisanddftstudiesoftetrakism3nitrobenzoatok2o1o1bisnndimethylformamidekocopperiidimethylformamidedisolvate AT alishergeshimbetov crystalstructurehirshfeldsurfaceanalysisanddftstudiesoftetrakism3nitrobenzoatok2o1o1bisnndimethylformamidekocopperiidimethylformamidedisolvate AT bakhtiyartibragimov crystalstructurehirshfeldsurfaceanalysisanddftstudiesoftetrakism3nitrobenzoatok2o1o1bisnndimethylformamidekocopperiidimethylformamidedisolvate
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Crystal structure, Hirshfeld surface analysis and DFT studies of tetrakis(μ-3-nitrobenzoato-κ2O1:O1′)bis[(N,N-dimethylformamide-κO)copper(II)] dimethylformamide disolvate

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