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

摘要

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.