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

Bulletin of the Korean chemical society

Doo Wan Boo¹  Kwang-Yon Kim¹  Ung-In Cho¹  Yuan T. Lee¹  Woon-Hui Han¹ 

关键词: Methylammonium-(water)4;    Ab initio;    Vibrational predissociation;    Hydrogen bonding;    Cyclic isomers;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown