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Ab initio study of proton transfer between methylnitroamine and trimethylamine

✍ Scribed by Y. Bouteiller; S. Sadi; Z. Latajka; H. Ratajczak

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 546 KB
Volume: 199
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)80048-g

No coin nor oath required. For personal study only.

✦ Synopsis

Proton transfer in the methylnitroatnine-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.

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