N-Oxide-N-oxide interactions and Cl...Cl halogen bonds in pentachloropyridine N-oxide: the many-body approach to interactions in the crystal state

Abstract

Pentachloropyridine N-oxide, C₅Cl₅NO, crystallizes in the monoclinic space group P2₁/c. In the crystal structure, molecules are linked by C-Cl...Cl halogen bonds into infinite ribbons extending along the crystallographic [100] direction. These molecular aggregates are further stabilized by very short intermolecular N-oxide-N-oxide interactions into herringbone motifs. Computations based on quantum chemistry methods allowed for a more detailed description of the N-oxide-N-oxide interactions and Cl...Cl halogen bonds. For this purpose, Hirshfeld surface analysis and the many-body approach to interaction energy were applied.

Keywords: DFT; Hirshfeld surface; computational chemistry; crystal structure; halogen bond; intermolecular interaction; many-body approach of interaction energy; pyridine N-oxide.