Supporting Information - Urethane Synthesis in the Presence of Organic Acid Catalysts - A Computational Study

Cartesian coordinates of the stationary points for the studied species (dimethyl hydrogen phosphate (DMHP), methanesulfonic acid (MSA), and trifluoromethanesulfonic acid (TFMSA)). The structures calculated at the BHandHLYP/6-31G(d) level of theory in acetonitrile at 298.15 K and 1 atm. Cat.- catalysts, RC – reactant complex, TS – transition state, IM – intermediate, PC – product complex, P – product. Keywords included in the input files to carry out the calculations on the studied structures: # BHandHLYP/6-31g(d) opt=(tight) freq scrf=(smd,solvent=acetonitrile) #BHandHLYP/6-31g(d) opt=(calcfc,tight,ts,noeigentest) freq scrf=(smd,solvent=acetonitrile) # MP2/GTMP2large scrf=(smd,solvent=acetonitrile)# QCISD(T)/6-31G(d) scrf=(smd,solvent=acetonitrile)