Ab initio and Vibrational Predissociation Studies on Methylammonium-(Water)4 Complex: Evidence for Multiple Cyclic and Non-cyclic Hydrogen-bonded Structures

The combined ab initio and vibrational predissociation (VP) spectroscopic studies on methylammonium-(water)4 complex aimed at understanding the hydration behavior of an amphiphilic ion core are described. The ab initio calculations predicted eleven low-energy isomers forming cyclic, tripod, chain, a...

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Bibliographic Details
Published in:Bulletin of the Korean Chemical Society 2006, 27(12), , pp.2028-2036
Main Authors: Kwang-Yon Kim, Woon-Hui Han, 조웅인, YuanT.Lee, 부두완
Format: Article
Language:English
Subjects:
화학
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Summary:The combined ab initio and vibrational predissociation (VP) spectroscopic studies on methylammonium-(water)4 complex aimed at understanding the hydration behavior of an amphiphilic ion core are described. The ab initio calculations predicted eleven low-energy isomers forming cyclic, tripod, chain, and caged structures, and their relative stabilities, total hydration energies and thermodynamic functions at 298 K and 150 K. The excellent correlation between the observed VP spectra and ab initio spectra for bonded N-H, bonded O-H and free O-H stretches suggested co-existence of five cyclic isomers and two non-cyclic isomers in ion beam at 150 K, consistent with the trends of calculated Gibbs free energies. KCI Citation Count: 6
ISSN:0253-2964
1229-5949
DOI:10.5012/bkcs.2006.27.12.2028