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Comparative insight into the halogen bonding of 4-chloropyridine and its metal [Cu I, Zn II] coordinations with halide ions: A theoretical study on M–C–X⋯X′

Comparative insight into the halogen bonding of 4-chloropyridine and its metal [Cu I, Zn II] coordinations with halide ions: A theoretical study on M–

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Comparative insight into the halogen bonding of 4-chloropyridine and its metal [Cu I, Zn II] coordinations with halide ions: A theoretical study on M–C–X⋯X′  
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The M–C–X⋯X′ halogen bond may be considered as a novel supramolecular synthon for prediction and design of polymeric metal frameworks. In this work, a set of theoretical models, consisting of two series of complexes PyCl⋯X (PyCl=NC5H4Cl-4; X=F−, Cl−, or Br−) and MPyCl⋯X (M=Cu+, Zn2+), was utilized to reveal features of M–C–X⋯X′. To explore the influence of metal centers, a detailed comparison of the properties in PyCl⋯X and MPyCl⋯X complexes was carried out. The results showed that, while coordinating to metals, interaction energies and charge transfers exhibit a remarkable increase, which have been rationalized by analyses of electrostatic potential and density difference function. Furthermore, the individual energy contributions were examined through the symmetry-adapted perturbation theory, and the results indicated that the dominant energy contribution emerges from the electrostatic and induction energy, and the electrostatic term presents a higher increment than other energy components.
Journal: Chemical Physics - CHEM PHYS , vol. 379, no. 1, pp. 66-72, 2011
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