Novel Br⋅⋅⋅π(Chelate) Interaction in a 1D Coordination Polymer Revealing Aromaticity

Abstract

Abstract A one‐dimensional coordination polymer (1D CP) [Cu(nip)(4‐brpy) 2 ] (1) containing 16‐member metal‐ligand chelate ring exhibits unprecedented Br⋅⋅⋅π(chelate) interaction. The nucleus‐independent chemical shifts (NICS) calculation reveals that the chelate ring has aromaticity and strong interaction energy (‐24.8 kcal/mol) which plays important role in molecular self‐assembly in the crystal structure.