فهرس المقالات Methyl Nitrite

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  1 - Nitromethane - Methyl Nitrite Rearrangement: The Seising of Discrepancy between Theory and Experiment
  Jamshid Najafpour
  The potential energy hyper surfaces (FES) of the unimolecular rearrangements of a) Nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° MP أکثر

  The potential energy hyper surfaces (FES) of the unimolecular rearrangements of a) Nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° MP2 method. Split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1RC computations along each reaction pan. Theenergy barrier for the decomposition path or nitremethane was found to be 87.8 kcal/mot net newlydetermined transition state. The nitromeihane to methyl nitrite bent bight was previously determined tohe the 70.5 kealimol. which is 17.3 kcal/mol less than nat of the nitromethane decomposition path repottedin WE won. Using these data it was possible for the first time to explain the experimentally observed pathof nitromethane decomposition تفاصيل المقالة