The crystal structures of NSF3 and (NSF2N(CH3)CH2–)2: How short is the ‘Crystallographic’ NS triple bond?

Autor:	Wolf-Dieter Stohrer, Tobias Borrmann, Jan Petersen, Rüdiger Mews, Paul G. Watson, Simon Parsons, Enno Lork
Rok vydání:	2008
Předmět:	Chemistry Intermolecular force chemistry.chemical_element Crystal structure Triple bond Inorganic Chemistry Bond length Crystallography Dipole Negative hyperconjugation Group (periodic table) Materials Chemistry Fluorine Physical and Theoretical Chemistry
Zdroj:	Inorganica Chimica Acta. 361:479-486
ISSN:	0020-1693
DOI:	10.1016/j.ica.2007.05.016
Popis:	The synthesis of the first unequivocally characterised bis(difluorothiazyne), [N SF2N(CH3)CH2–]2 is reported. The crystal structures of this and NSF3 are also reported. NSF3 has the same geometrical parameters, within error, as it does in the gas phase. PIXEL calculations show that the principal interactions in its crystal structure are S N⋯S N dipolar contacts, which form chains with S⋯N = 3.533(2) A. These contacts are reminiscent of those observed in the crystal structures of ketones. The exchange of a fluorine by a dialkylamino group has almost no influence on the NS bond distance while the SF bonds are significantly elongated. This behaviour is explained by negative hyperconjugation and confirmed by experimental data (as far as available) and quantum chemical calculations for N SFn(NMe2)3−n and N SFnPh3−n (n = 1–3).
Databáze:	OpenAIRE
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