Cross-section analysis of the gas-phase potential surface for the addition of water to formaldehyde. A theoretical study of the energetics of proton transfer as a function of .DELTA.pKA

Analysis of the gas-phase addition of wa

Analysis of the gas-phase addition of water to formaldehyde: A semiempirical and ab initio study of bifunctional catalysis by H2O

✍ Oscar N. Ventura; Elena L. CoitiñO; Agustí Lledós; Juan Bertran 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 849 KB

Semiempirical AM1, MNDO-PM3, and MNDO/M, as well as ab initio Hartree-Fock and Moller-Plesset calculations using the 4-31G, 6-31G(d,p), and 6-31 +G(d,p) basis sets have been done on the water-assisted addition of water to formaldehyde. Ab initio methods predict a reduction of 30% of the bimolecular