Journal
CHEMICAL PHYSICS
Volume 311, Issue 3, Pages 277-285Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2004.11.022
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DFT calculations in the ground state have been performed for 2-hydroxypyridine-ammonia clusters 2HP center dot (NH3)(n) (n = 1 to 5) and their tautomers. Structures, relative energies and vibrational frequencies of these species were obtained at the B3LYP/6-31 ++ G** level of theory. It was found that some structural parameters such as intra- and intermolecular distances and vibrational frequencies of O-H and N-H stretching, serve as probes and indicators of proton transfer in these clusters. The study of neutral forms shows that intermolecular proton transfer to the (NH3)(n) occurs for n = 4 and 5 in enol and keto clusters, respectively. For enol form, ion-pair cluster calculated for n = 4 is less stable than the neutral form by 7.1 kJ/mol. While, for keto form, it is calculated to be 25.4 kJ/mol less stable than the neutral form. (c) 2004 Elsevier B.V. All rights reserved.
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