مشخصات پژوهش

A new dinuclear Cu(II) complex with an auxin-like molecule 2,4-dibromophenoxyacetic acid (1) has been synthesized and characterized as a model compound with an encapsulated metal core for considerations on coordination modes of the multidentate phenoxyacetate ligand. The role of halogen bonding in the crystal packing of 1 is discussed. The energetic features of halogen interactions C–Br···π (d(Br···π) 3.27 Å, −3.5 kcal/mol) and dipole···dipole C–Br⋯C–Br (d(Br⋯C) 3.34 Å, −2.9 kcal/mol) in crystal have been analysed using X-ray crystallography, Hirshfeld surface analysis, DFT calculations (M06-2X-D3/def2-TZVP) and NCIplot computational tool.