Supporting Information - Effect of 4-[2-(dimethylamino)ethyl]morpholine, and N,N-dimethylbenzylamine on Urethane Formation - A Theoretical Study

Cartesian coordinates of the stationary points for the studied species (4-[2-(dimethylamino)ethyl]morpholine (DMAEM), and N,N-dimethylbenzylamine(DMBA)). The structures calculated at the BHandHLYP/6-31G(d) level of theory in acetonitrile at 298.15 K and 1 atm. R1N— cyclic nitrogen, 2N— aliphatic nitrogen, R—reactant, RC—reactant complex, TS—transition state, IM—intermediate, PC—product complex, and 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) All calculations were performed using Gaussian 09