In silico investigation of ligand-regulated palladium-catalysed formic acid dehydrative decomposition under acidic conditions

In silico investigation of ligand-regulated palladium-catalysed formic acid dehydrative decomposition to carbon monoxide under acidic conditions was conducted. The contribution from the pyridyl group implanted in pytbpx ligand on enhancing the activity of palladium catalyst and the specific role of para-toluenesulfonic acid as the promoter of dehydration were uncovered.