Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics

摘要: Abstract An ab initio quantum chemical calculation combined with the extended reference interaction site method in statistical mechanics of molecular liquids (the RISM-SCF method) is used to examine basicities methylamines aqueous solution. Free energy changes upon protonation are calculated for a series gas phase and solution, respectively. The results show monotonical increase basicity successive methyl substitutions accord experiment earlier theoretical studies. In however, an irregular order basicity, which qualitative agreement well established experimental data. Several contributions free such as those resulting from solvation analyzed entirely microscopic point view. It shown that energies play essential role determination Further, it structures solute electronic altered by self-consistent treatment solute-solvent interactions alterations cause substantial effects on basicity.