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Title: The Role of Hydrogen Bonds in Interactions between [PdCl4]2− Dianions in Crystal
[PdCl4]2− dianions are oriented within a crystal in such a way that a Cl of one unit approaches the Pd of another from directly above. Quantum calculations find this interaction to be highly repulsive with a large positive interaction energy. The placement of neutral ligands in their vicinity reduces the repulsion, but the interaction remains highly endothermic. When the ligands acquire a unit positive charge, the electrostatic component and the full interaction energy become quite negative, signalling an exothermic association. Raising the charge on these counterions to +2 has little further stabilizing effect, and in fact reduces the electrostatic attraction. The ability of the counterions to promote the interaction is attributed in part to the H-bonds which they form with both dianions, acting as a sort of glue.  more » « less
Award ID(s):
1954310
PAR ID:
10326182
Author(s) / Creator(s):
; ; ; ;
Date Published:
Journal Name:
Molecules
Volume:
27
Issue:
7
ISSN:
1420-3049
Page Range / eLocation ID:
2144
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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