NDLI: The thiocyanate anion as a polydentate halogen bond acceptor

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The thiocyanate anion as a polydentate halogen bond acceptor

Content Provider	Hyper Articles en Ligne (HAL)
Author	Cauliez, Pascal Polo, Victor Roisnel, Thierry Llhusar, Rosa Fourmigué, Marc
Copyright Year	2010
Abstract	Co-crystallisation of the Et4N+ or n-Bu4N+ salts of the thiocyanate anion with o-, m- and p-diodoperfluorobenzene or the sym-trifluorotriiodobenzene allowed for the isolation of six different salts which were structurally characterized by single crystal X-ray diffraction. Halogen bonding interactions are observed between the neutral iodinated molecules acting as halogen bond donors and the S or N ends of the thiocyanate anion, with a variety of bonding modes (terminal as well as bridging), and characterised by short I(N,S) contacts and linear C-I(N,S) motifs. On the other hand, the IN≡C angles present deviations from linearity (145-170°) while the IS-C angles are close to 90°, revealing a type II halogen bond interaction with the S atom acting as pseudo halogen. The observation of structures where only the S or the N atom are engaged in halogen bonding suggests that the two coordination modes are close in energy, as confirmed by DFT calculations and ELF analysis which give also a rationale for the observed structural preferences. This bidentate nature of the SCN− anion in halogen bonding interactions is reminiscent of its various coordination modes with the Cd2+ cation, best understood in terms of the hard-soft acid-base concept.
Related Links	https://hal.science/hal-00468289/file/b913559f.pdf
e-ISSN	14668033
DOI	10.1039/b913559f
Journal	CrystEngComm
Volume Number	12
Language	English
Publisher	HAL CCSD Royal Society of Chemistry
Publisher Date	2010-01-01
Access Restriction	Open
Subject Keyword	Organic chemistry Chemical Sciences
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Materials Science Chemical Engineering

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