Y. Nibu, C. Okabe, H. Shimada
Mar 1, 2003
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Influential Citations
7
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Journal
Journal of Physical Chemistry A
Abstract
Electronic spectra of bare and hydrogen-bonded clusters of 2,6-difluoropyridine with water were observed in a supersonic free jet. The spectra indicate the existence of three isomers for 2,6-difluoropyridine-H 2 O 1:1 clusters. Ab initio molecular orbital calculations also support this result. The structures of the three clusters have hydrogen bonding between water hydrogen and nitrogen (N-site), water hydrogen and fluorine (F-site), and water oxygen and aromatic hydrogen (H-site). In the ground states of cluster cations, calculations suggest the existence of H-site cluster structure, and experiments also support these results. Following excitation into the D 0 state of the N-site cluster from the S, state, the cluster dissociates into bare 2,6-difluoropyridine and water, and the molecular orbital calculation also supports this result.