Microsolvation of F.

摘要: A staggering structural diversity for the microsolvation of F− with up to six water molecules is uncovered in this work. Given variety and proximity energy among several local minima, we show here that order match available experimental data, statistical averages over contributing structures are needed, rather than assigning values isolated structures. Our results suggest formal charge strong enough as induce partial total dissociation alter nature surrounding network hydrogen bonds. We provide an extensive analysis bonding interactions under NBO QTAIM formalisms, our main a complex interplay between ionic covalent characters F⋯H function separation atoms.