The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments.
J Comput Chem
; 44(3): 329-333, 2023 01 30.
Article
em En
| MEDLINE
| ID: mdl-35616117
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.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Halogênios
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article