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

The structure of 3-aminophenol·(CO2)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 Moller-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 S0-S1 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 CO2 in addition to the strong π-π interaction between the aromatic ring and CO2. The excited state geometry shows a very big shift in the position of CO2 compared to the ground state geometry, which results in low intensity and broad envelope in the Franck-Condon simulation