N N ‐Oxide– N N ‐oxide interactions and Cl…Cl halogen bonds in pentachloropyridine N N ‐oxide: the many‐body approach to interactions in the crystal state

摘要

Pentachloropyridine N ‐oxide, C 5 Cl 5 NO, crystallizes in the monoclinic space group P 2 1 / 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.