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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 12
BKCSDE 27(12)
December 20, 2006 

Ab initio and Vibrational Predissociation Studies on Methylammonium-(Water)4 Complex: Evidence for Multiple Cyclic and Non-cyclic Hydrogen-bonded Structures
Kwang-Yon Kim, Woon-Hui Han, Ung-In Cho, Yuan T. Lee, Doo Wan Boo*
Methylammonium-(water)4, Ab initio, Vibrational predissociation, Hydrogen bonding, Cyclic isomers
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.
2028 - 2036
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