Bulletin of the Korean Chemical Society

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

  • Kim, Kwang-Yon (Department of Chemistry, Yonsei University) ;
  • Han, Woon-Hui (Department of Chemistry, Yonsei University) ;
  • Cho, Ung-In (Department of Chemistry, Yonsei University) ;
  • Lee, Yuan T. (Institute of Atomic and Molecular Sciences, Academia Sinica) ;
  • Boo, Doo-Wan (Department of Chemistry, Yonsei University)
  • Published : 2006.12.20
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Abstract

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.

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References

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