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N ‐Oxide– N ‐oxide interactions and Cl…Cl halogen bonds in pentachloropyridine N ‐oxide: the many‐body approach to interactions in the crystal state
Author(s) -
Wzgarda-Raj Kinga,
Rybarczyk-Pirek Agnieszka J.,
Wojtulewski Sławomir,
Palusiak Marcin
Publication year - 2018
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229617017922
Subject(s) - monoclinic crystal system , halogen , oxide , crystallography , halogen bond , intermolecular force , chemistry , molecule , crystal structure , crystal (programming language) , hydrogen bond , organic chemistry , alkyl , computer science , programming language
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.