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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
Authors:Rabindranath Lo  Anna Mašínová  Maximilián Lamanec  Dana Nachtigallová  Pavel Hobza
Affiliation:1. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic;2. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic

Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute, Palacký University Olomouc, Olomouc, Czech Republic

Abstract: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.
Keywords:binding energies  charge transfer  dispersion-bonded complexes  halogen-bonded complexes  hydrogen-bonded complexes
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