Computational Study of 3-Aminophenol·(CO2)1 Cluster: CO2 Capture Ability of 3-Aminophenol

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.