ABINITIO STUDY OF PROTON-TRANSFER BETWEEN METHYLNITROAMINE AND TRIMETHYLAMINE

Proton transfer in the methylnitroamine-trimethylamine complex has been studied by ab initio methods at the SCF and electron correlation (MP2) levels. At the SCF level there is a double well corresponding to the molecular and to the ionic complex. The double well disappears at the electron correlation level and is replaced by a shoulder. If a static electric field, calibrated to correspond to a non-polar solvent. is applied to the complex, the more stable complex is the ionic complex at the SCF level. At the electron correlation level, there is an almost equal probability of finding either the molecular or the ionic form of the complex.