A calculation of the relative protonation energies of amines in solution |
| |
Authors: | Dónall A Mac Dónaill D A Morton-Blake |
| |
Institution: | (1) Chemistry Department, Trinity College, Dublin, 2, Ireland |
| |
Abstract: | Relative protonation energies in the primary, secondary and tertiary aliphatic series of amines are calculated by a semiempirical
method employing the virtual charge model. The method accounts quite well for the observed differences between the gas-phase
protonation affinities and the protonation enthalpies in solution, but when allowance is made for steric shielding from the
bulk solvent for “non-edge” atoms, some anomalies in the uncorrected model are removed. The calculated solute-solvent interactions
are related to experimental enthalpies of solution and to trends expected from the Born model. |
| |
Keywords: | Virtual charge model solvation effects protonation of amines |
本文献已被 SpringerLink 等数据库收录! |