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Issue 12, 2018
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Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(II) complexes: experimental observations, Hirshfeld surface and theoretical DFT study

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Abstract

Two novel Cu(II) complexes, [Cu2L21.1-N3)2] (1) and [Cu2L21.1-CH3COO)2]·2H2O (2), have been synthesized using a tridentate NNO donor Schiff base ligand, 2-[(piperidin-2-ylmethylimino)-methyl]-phenol (HL) and azide or acetate as the co-ligand. Both the structures exhibit elongated (4 + 1) square pyramidal geometries and are centrosymmetric dimers, in which the metal centers are connected by the double μ1.1-azido and acetate bridges. Both complexes exhibit unconventional C–H⋯π(chelate) interaction along with conventional C–H⋯π(aryl) supramolecular interactions in the solid-state assembly. A detailed analysis of Hirshfeld surfaces and fingerprint plots elegantly quantifies the interactions within the crystal structures, revealing significant similarities and differences in the interactions experienced by the complexes. The intricate combinations of C–H⋯π(chelate) and C–H⋯π(aryl) interactions are fully described along with the computational studies. The binding energies associated with the noncovalent interactions observed in the crystal structures and the interplay between them have been calculated using theoretical DFT calculations. Moreover, the interactions have been characterized by using both Bader's theory of “atoms-in-molecules” and the noncovalent interaction plot (NCI plot).

Graphical abstract: Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(ii) complexes: experimental observations, Hirshfeld surface and theoretical DFT study

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Publication details

The article was received on 13 Feb 2018, accepted on 03 May 2018 and first published on 04 May 2018


Article type: Paper
DOI: 10.1039/C8NJ00747K
Citation: New J. Chem., 2018,42, 10202-10213
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    Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(II) complexes: experimental observations, Hirshfeld surface and theoretical DFT study

    T. Maity, H. Mandal, A. Bauzá, B. C. Samanta, A. Frontera and S. K. Seth, New J. Chem., 2018, 42, 10202
    DOI: 10.1039/C8NJ00747K

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