Molecular Designing of the Catalyst for Carbonylation of Methanol to Acetic Acid

Pyridine carbonylic acid Rh catalyst(［MRh(CO)₂⁺, M: pyridine carbonylic acid complexes) and its homolog, isomer were studied by using the ab initio method with the effective core potential(ECP) approximation in HF/LANL2DZ level. From the view of topological analysis of the electronic density, electronic density and Laplacian of all catalysts’ critical points were studied. The results indicated that the center metal (Rh) of ［MRh(CO)₂⁺ catalyst and its homolog and isomer haven’t more effective charge when they employed asymmetric chelate ligand. The o-acetic aci-pyridine-Rh catalyst has the lowest reaction energy barrier and the weakest Rh-O covalence orbitals interreaction which tends to break.