Preprint,
Competition Between Water-Water Hydrogen bonds and Water-pi Bonds in Pyrene-Water Cluster Anions
Affiliations
- [1] University of Colorado Boulder [NORA names: United States; America, North; OECD];
- [2] Aarhus University [NORA names: AU Aarhus University; University; Denmark; Europe, EU; Nordic; OECD]
Abstract
We present infrared spectra and density functional theory calculations of hydrated pyrene anion clusters with up to four water molecules. The experimental spectra were acquired using infrared Ar messenger photodissociation spectroscopy. Water molecules form clusters on the surface of the pyrene, forming hydrogen bonds with the -system. The structures of the water clusters and their interaction with the system are encoded in the OH stretching vibrational modes. We find that the interactions between water molecules are stronger than between water molecules and the -system. While all clusters show multiple conformers, three- and four-membered rings are the lowest energy structures in the larger hydrates.
Keywords
OH,
anionic clusters,
anions,
bonds,
calculations,
cluster anions,
clusters,
competition,
conformation,
density,
density functional theory calculations,
energy structure,
experimental spectra,
four-membered ring,
functional theory calculations,
hydration,
hydrogen,
hydrogen bonds,
infrared spectra,
interaction,
larger hydrates,
lowest energy structures,
mode,
molecules,
multiple conformations,
photodissociation spectroscopy,
pyrene,
ring,
spectra,
spectroscopy,
structure,
surface,
system,
theory calculations,
vibrational modes,
water,
water clusters,
water molecules,
water-water,
water-water hydrogen bonds
