An Approach to Quantitative Estimation of Fragmentation of Molecular Ions in Mono-substituted Alkanes

Calculation on the breakdown curves of molecular ions has been done applying molecular orbital treatment. In this treatment the following assumption is adopted: the scission probability of each bond is proportional to the partial bond population of the corresponding bond in the particular occupied M...

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Published inJournal of the Mass Spectrometry Society of Japan Vol. 23; no. 1; pp. 61 - 67
Main Authors IKUTA, SHIGERU, YOSHIHARA, KENJI, SHIOKAWA, TAKANOBU
Format Journal Article
LanguageEnglish
Published Tokyo The Mass Spectrometry Society of Japan 01.01.1975
Japan Science and Technology Agency
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Summary:Calculation on the breakdown curves of molecular ions has been done applying molecular orbital treatment. In this treatment the following assumption is adopted: the scission probability of each bond is proportional to the partial bond population of the corresponding bond in the particular occupied MO which correlates to the particular ionization. The calculated breakdown curves were compared with those experimentally obtained after charge exchange with various positive ions. The fairly good agreement between them is obtained, if additional contributions of the processes of electron redistribution and secondary scission are considered. The degree of the transition from electronically excited mole cular ion to the lower exited one was also estimated.
ISSN:1340-8097
1880-4225
1884-3271
DOI:10.5702/massspec1953.23.61