2-METHYLPYRIDINIUM SALT OF PENTAIODOBENZOIC ACID: ROLE OF THE HALOGEN BOND IN THE FORMATION OF A CRYSTAL PACKING

Abstract

Abstract: In the reaction of pentaiodobenzoic acid (PIBA) and 2-methylpyridine in N,N′-dimethylformamide (2-MePyH)PIBA·DMF salt (1) is formed, whose structure is studied by X-ray crystallography. The structure of 1 contains noncovalent interactions of the I⋯O type of the halogen bond, whose energies are estimated by quantum chemical calculations.