TY - JOUR
AU - Heinrich Salzmann
AU - Anne Rasmussen
AU - Joel Eaves
AU - J. Mathias Weber
AB - 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 by using infrared Ar messenger photodissociation spectroscopy. Water molecules form clusters on the surface of the pyrene, forming hydrogen bonds with the π-system. The structures of the water clusters and their interaction with the π-system are encoded in OH stretching vibrational modes. We find that the interactions between water molecules are stronger than the interactions between water molecules and the π-system. While all clusters show multiple conformers, three- and four-membered rings are the lowest energy structures in the larger hydrates.
BT - The Journal of Physical Chemistry A
DA - 2024-04
DO - 10.1021/acs.jpca.4c00997
IS - 14
M3 - doi: 10.1021/acs.jpca.4c00997
N1 - doi: 10.1021/acs.jpca.4c00997
N2 - 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 by using infrared Ar messenger photodissociation spectroscopy. Water molecules form clusters on the surface of the pyrene, forming hydrogen bonds with the π-system. The structures of the water clusters and their interaction with the π-system are encoded in OH stretching vibrational modes. We find that the interactions between water molecules are stronger than the interactions between water molecules and the π-system. While all clusters show multiple conformers, three- and four-membered rings are the lowest energy structures in the larger hydrates.
PB - American Chemical Society
PY - 2024
SN - 1089-5639
SP - 2772
EP - 2781
EP - 
T2 - The Journal of Physical Chemistry A
TI - Competition between Water–Water Hydrogen Bonds and Water–π Bonds in Pyrene–Water Cluster Anions
UR - https://doi.org/10.1021/acs.jpca.4c00997
VL - 128
ER -