Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Computational Study of 3-Aminophenol·(CO2)1 Cluster: CO2 Capture Ability of 3-Aminophenol

  • Sohn, Woon-Yong (Division of Energy Systems Research, Ajou University) ;
  • Kim, Min-Ho (Division of Energy Systems Research, Ajou University) ;
  • Kim, Sang-Su (Department of Chemistry, Ajou University) ;
  • Kang, Hyuk (Department of Chemistry, Ajou University)
  • Received : 2010.05.10
  • Accepted : 2010.08.12
  • Published : 2010.10.20
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Abstract

The structure of 3-aminophenol $(CO_2)_1$ cluster was computationally studied both in the ground and the lowest singlet excited electronic states. The ground state structure and binding energy of the cluster was investigated using the second-order M$\ddoot{o}$ller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit. The excited state geometry of the cluster was obtained at the second-order approximate coupled cluster (CC2) level with cc-pVDZ basis set, and the $S_0-S_1$ absorption spectrum was simulated by calculating Franck-Condon overlap integral. The ground state geometry of the global minimum with a very high binding energy of 4.3 kcal/mol was found for the cluster, due to the interaction between amino group and $CO_2$ in addition to the strong $\pi-\pi$ interaction between the aromatic ring and $CO_2$. The excited state geometry shows a very big shift in the position of $CO_2$ compared to the ground state geometry, which results in low intensity and broad envelope in the Franck-Condon simulation.

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References

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