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By the reaction of a CuCl22H2O solution in ethanol with a 2-bromopyridine (2-BrPy) solution in ethanol heteroligand complex [Cu(2-BrPy)2(H2O)Cl2] (1) is obtained and its structure is determined by single crystal XRD. The energies of non-covalent halogen⋯halogen interactions in the crystal structures of 1 and previously obtained [Cu(2-ClPy)2(H2O)Cl2] (2) are estimated by quantum chemical calculations within the density functional theory at the M06/DZP-DKH level and the QTAIM topological analysis of the electron density distribution.
Original language | English |
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Pages (from-to) | 712-718 |
Number of pages | 7 |
Journal | Journal of Structural Chemistry |
Volume | 61 |
Issue number | 5 |
DOIs | |
State | Published - May 2020 |
ID: 62025847