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

0557911 - ÚOCHB 2024 RIV US eng J - Článek v odborném periodiku
Lo, Rabindranath - Mašínová, Anna - Lamanec, Maximilián - Nachtigallová, Dana - Hobza, Pavel
The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments.
Journal of Computational Chemistry. Roč. 44, č. 3 (2023), s. 329-333. ISSN 0192-8651. E-ISSN 1096-987X
Grant CEP: GA ČR(CZ) GX19-27454X
Institucionální podpora: RVO:61388963
Klíčová slova: binding energies * charge transfer * dispersion-bonded complexes * halogen-bonded complexes * hydrogen-bonded complexes
Obor OECD: Inorganic and nuclear chemistry
Impakt faktor: 3, rok: 2022
Způsob publikování: Omezený přístup
https://doi.org/10.1002/jcc.26928

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.
Trvalý link: http://hdl.handle.net/11104/0331796