Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond
Document Type
Article
Journal/Book Title
The Journal of Physical Chemistry A
Publication Date
1-10-2021
Publisher
American Chemical Society
Award Number
NSF, Division of Chemistry (CHE) 1954310
Funder
NSF, Division of Chemistry (CHE)
Volume
125
Issue
2
First Page
657
Last Page
668
Abstract
The structure of the 5,6-dichloro-2,1,3-benzoselenadiazole homodimer, obtained by adding the ligand, 4,5-dichloro-o-phenylenediamine, to the methanolic solution of SeCl4, was determined by X-ray crystallography, augmented by Fourier transform infrared, Raman, and NMR spectroscopy. The binding motif involves a pair of Se···N chalcogen bonds, with a supplementary N···N pnicogen bond. Quantum calculations provide assessments of the strengths of the individual interactions as well as their contributing factors. All together, these three bonds compose a total interaction energy between 5.4 and 16.8 kcal/mol, with the larger chalcogen atom associated with the strongest interactions. Replacement of the Se atoms by S and Te analogues allows analysis of the dependence of these forces on the nature of the chalcogen atom. Calculations also measure the importance to the binding of the presence of a second N atom on each diazole unit as well as the substituted phenyl ring to which it is fused.
Recommended Citation
Mariusz Michalczyk, Magdalena Malik, Wiktor Zierkiewicz, and Steve Scheiner. Experimental and Theoretical Studies of Dimers Stabilized by Two Chalcogen Bonds in the Presence of a N···N Pnicogen Bond. The Journal of Physical Chemistry A 2021 125 (2), 657-668. https://doi.org/10.1021/acs.jpca.0c10814
