Microsolvation of F-

Elizabeth Florez, Nancy Acelas, Frank Ramírez, Cacier Hadad, Albeiro Restrepo

Resultado de la investigación: Contribución a una revistaArtículo

10 Citas (Scopus)

Resumen

© 2018 the Owner Societies. A staggering structural diversity for the microsolvation of F-with up to six water molecules is uncovered in this work. Given the structural variety and the proximity in energy among several local minima, we show here that in order to match available experimental data, statistical averages over contributing structures are needed, rather than assigning experimental values to isolated structures. Our results suggest that the formal charge in F-is strong enough as to induce partial and total dissociation of water molecules and to alter the nature of the surrounding network of water to water hydrogen bonds. We provide an extensive analysis of bonding interactions under the NBO and QTAIM formalisms, our main results suggest a complex interplay between ionic and covalent characters for the F⋯H interactions as a function of the separation between the atoms.
Idioma originalInglés estadounidense
Páginas (desde-hasta)8909-8916
Número de páginas8
PublicaciónPhysical Chemistry Chemical Physics
Volumen20
DOI
EstadoPublicada - 1 ene 2018

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