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The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments.

Rabindranath LoAnna MašínováMaximilián LamanecDana NatchigallováPavel Hobza
Published in: Journal of computational chemistry (2022)
Here, the effect of solvent on the stability of non-covalent complexes, was studied. These complexes were from previously published S22, S66, and X40 datasets, which include hydrogen-, halogen- and dispersion-bonded complexes. It was shown that the charge transfer in the complex determines whether the complex is stabilized or destabilized in solvent.
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