Ab initio modelling of the mass spectroscopic fragmentation of pyridazine

Ferenc Billes, Klaus Klostermann

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Abstract

The authors investigated the possible reaction routes of fragmentation in the mass spectroscopy of pyridazine. The most important primary fragments are the products of the simple ring splitting and the radical ions, the products of the ring cleavage. Beside the measurement of the high resolution mass spectrum of pyridazine, ab initio quantum-chemical calculations were carried out for ten reactions. Some of the reaction routes were calculated without problems but in other cases the potential surfaces of the ion radicals were rough or flat and convergence problems arose. The results of the calculations are in good accordance with the mass spectrum. The principal fragmentation is the nitrogen molecule elimination from the ring followed by the dissociation of the chain and hydrogen elimination from the C4H4+ fragment.

Original languageEnglish
Pages (from-to)199-217
Number of pages19
JournalACH - Models in Chemistry
Volume134
Issue number2-3
Publication statusPublished - dec. 1 1997

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ASJC Scopus subject areas

  • Chemistry(all)

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