Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 13, Pages 8909-8916Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp00819a
Keywords
-
Funding
- colciencias [111571249844, 378-2016]
- Universidad de Medellin
- Colciencias
Ask authors/readers for more resources
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 FH interactions as a function of the separation between the atoms.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available