The correlation between calculated electrostatic potential and crystal structures : theoretical study and the crystal structure of 3-bromopyridinium aquatrichlorocuprate (ll)‎

Abstract EN

The supramolecular structure of (3BP) [Cu (H2O) Cl3] (3BP = 3-bromopyridinium cation) is developed based on N-H⋅⋅⋅Cl, N-H⋅⋅⋅O, C-Br⋅⋅⋅Cl, O-H⋅⋅⋅Cl and Cu⋅⋅⋅Cl interactions.

Cu⋅⋅⋅Cl semi coordinate bond and O-H⋅⋅⋅Cl hydrogen bonding interactions connect [Cu (H2O) Cl3]- anions to form chains.

The two legs of the bifurcated hydrogen bonding interactions of the pyridinium cation nitrogen (N-H⋅⋅⋅Cl and N-H⋅⋅⋅O) link these chains to form layer structures.

The threedimensional structure is developed by interdigitating these layers based on C-Br⋅⋅⋅Cl halogen bonding interactions.

The energy of the interactions N-H⋅⋅⋅Cl and C-Br⋅⋅⋅Cl was calculated, the NH⋅⋅⋅ Cl hydrogen bonding interactions are found stronger than the analogous C-Br⋅⋅⋅Cl halogen bonding interactions.

The calculated electrostatic potential of 3BP+ cation and [Cu (H2O) Cl3]- anion was used to describe cation-anion, inter-anions and inter-cations interactions and the relative strength of the N-H⋅⋅⋅Cl and C-Br⋅⋅⋅Cl interactions.

Moreover, the electrostatic potential model was found to be efficient in describing the arrangement of [Cu (H2O) Cl3]- anions inside crystalline lattices in all crystal structures published in Cambridge Structural Data Base (CSD).