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http://dx.doi.org/10.5012/bkcs.2013.34.11.3327

Infrared Multiphoton Dissociation Spectroscopy of Protonated 1,2-Diaminoethane-water Clusters: Vibrational Assignment via the MP2 Method  

Boo, Bong Hyun (Department of Chemistry, Chungnam National University)
Kang, Sukmin (Department of Chemistry, Chungnam National University)
Furuya, Ari (Institute for Molecular Science)
Judai, Ken (Institute for Molecular Science)
Nishi, Nobuyuki (Institute for Molecular Science)
Publication Information
Abstract
Infrared multiphoton dissociation (IRMPD) spectra of various protonated 1,2-diaminoethane-water clusters DAE-$H^+-(H_2O)_n$ (n = 1-6) were measured in the wavelength range of 3000-3800 $cm^{-1}$. The IRMPD spectra of the well separated ionic clusters were simulated by the MP2 method employing various basis sets. Comparison of the IRMPD spectra with the theory indicates that each cluster may exist as several low-lying conformers, and the sum spectra of the various conformers reveal almost one to one correspondence between theory and experiment. Free N-H and O-H stretches are observed in the ranges of 3400-3500 and 3600-3800 $cm^{-1}$, respectively. The $O-H{\cdots}N$ and $N-H{\cdots}O$ stretches are, however, observed in the broad region of 3000-3600 $cm^{-1}$. The theoretical calculations on DAE-$H^+-(H_2O)_n$ (n = 1-4) show gradual decrease of the average binding energy between DAE-$H^+$ and $H_2O$ as the cluster size increases, attaining the lowest value of 55 kJ/mol when n = 4. We found a low energy barrier of 21 kJ/mol to the isomerization converting the lowest energy cluster of DAE-$H^+-(H_2O)_n$ to the second lowest one.
Keywords
Protonated 1,2-diaminoethane-water cluster; Infrared multiphoton dissociation; Simulated IR spectrum; Cluster binding energy;
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