An ab initio study of the irregular ordering of the basicity of methylamines in aqueous solution has been done. The calculations have been carried out with the STO-3G basis set in the framework of the supermolecule model. The results obtained show that the number and strength of hydrogen bonds play an important role in the explanation of the experimental facts. © 1984.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1984|