Abstract
Properties of single crystal depend on molecular architecture in the lattice which is related to its topology. The topology of the molecule come into existence due to its different non-covalent interactions. For this reason, Hirshfeld and molecular electrostatic potential analysis of the molecule help to understand the types and strength of non-covalent interactions. The topological analysis of [Cu(qmbn)(q)(Cl)] complex was investigated with the help of density functional theory, Hirshfeld and MEP study. In molecular packing, it showed 12,14-c net with 12,14 T5 topological type. For the overall structure, the subnet of 12,14-c underlying net (UN) with 1 M2-1topological type was observed. The hydrogen bonding, Cl-π, weak π…π and van der Waals interactions play important role to maintain the molecular topology.
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