N‐Oxide–N‐oxide interactions and Cl…Cl halogen bonds in pentachloropyridine N‐oxide: the many‐body approach to interactions in the crystal state. Issue 2 (9th January 2018)

• Record Type: Journal Article
• Authors: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin
• Is Part Of: Acta crystallographica. Volume 74:Issue 2(2018)
• Page Start: 113
• Page End: 119
• Publication Date: 2018-01-09
• Subjects: halogen bond -- intermolecular interaction -- pyridine N‐oxide -- crystal structure -- Hirshfeld surface -- DFT -- many‐body approach of interaction energy -- computational chemistry; Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229617017922
• Languages: English
• ISSNs: 2053-2296

Abstract

Abstract : In the crystal structure of pentachloropyridine N ‐oxide, 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. Abstract : Pentachloropyridine N ‐oxide, C5 Cl5 NO, crystallizes in the monoclinic space group P 21 / 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.