A computational study on multiple formaldehyde complexes and their possible chemical reactions as well as the catalytic effect in the gas phase

Abstract

A theoretical investigation on the dimerization and trimerization of formaldehyde molecules has focused on the singlet potential energy surface. Based on the possible reaction pathways, twelve transition states, three intermediates, and eight final products are obtained. All of the stationary points structures are calculated at the DFT/B3LYP method with the 6-311++G (3df, 3pd) basis set. In the present study, the CCSD/6-311++G (3df, 3pd) level of calculations was used to determine the precise energies of all species in the single point format on the B3LYP method optimized structures. The thermodynamic parameters were obtained using the DFT method. Our results show that among the obtained adducts six adducts have negative values in the Gibbs free energy. Also, the catalytic effect of formaldehyde was explored in the formation of 2-hydroxyacetaldehyde.