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Updated: Mar 6, 2026

Sulfate Separation by Selective Crystallization with a Bis-iminoguanidinium Ligand
Published on: September 8, 2016
Sulfonium cation [SF3]+ complexes with noble gases
Mariusz Michalczyk1, Wiktor Zierkiewicz1, Pavel Hobza2
1Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland. mariusz.michalczyk@pwr.edu.pl.
Abstract:
Chalconium cations are powerful Lewis acids containing a hypervalent chalcogen atom. They are utilized in the field of organocatalysis and crystal engineering. In the current work, the electrophilic force of these species has been examined. The [SF3]+ chalconium cation was selected for the current study, and its complexes with noble gas atoms were modeled. In this manner, a set of three [SF3(NCCH3)2Ng]+ and [SF3(Ng)2][SbF6] complexes (Ng = Ar, Kr, Xe) were computed. The Ng atom was substituted in place of the anion (in [SF3(NCCH3)2Ng]+) or neutral ligands (in [SF3(Ng)2][SbF6]). The computations were performed using a polarizable continuum model. The obtained tetramers were stable, true minima, characterized by weak interaction energies between -2 and -1 kcal mol-1. When the [SbF4]- anion was substituted by a noble gas atom, the interaction energy was significantly weakened compared to the full [SF3(NCCH3)2][SbF6] system, and its nature changed from electrostatic to dispersive. A comparable scenario was observed when the NCCH3 ligands were replaced with two noble gas atoms.
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