{"title":"Theoretical study of electron impact mass spectrometry. I. Ab initio MO study of the fragmentation of n-butane","authors":"Takae Takeuchi, Masao Yamamoto, Kichisuke Nishimoto, Hidetsugu Tanaka, Kozo Hirota","doi":"10.1016/0020-7381(83)85035-9","DOIUrl":null,"url":null,"abstract":"<div><p>The fragmentation mechanism of <em>n</em>-butane by low-energy electron bombardment has been studied by means of the ab initio MO method. Optimized geometries of possible <em>n</em>-butane cation conformers, reaction intermediates and fragments have been calculated using the energy gradient technique. The results suggest that the fragmentation to C<sub>1</sub> + C<sub>3</sub> is more favorable than that to C<sub>2</sub> + C<sub>2</sub>, when the electron impact energy is at most only a few eV above the ionization threshold. The base peak at <em>m/z</em> 43 has been calculated to be due to the 2-propyl cation. In the course of fragmentation to C<sub>1</sub> + C<sub>3</sub> proton tunneling is expected.</p></div>","PeriodicalId":13998,"journal":{"name":"International Journal of Mass Spectrometry and Ion Physics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1983-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0020-7381(83)85035-9","citationCount":"10","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Mass Spectrometry and Ion Physics","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0020738183850359","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 10
Abstract
The fragmentation mechanism of n-butane by low-energy electron bombardment has been studied by means of the ab initio MO method. Optimized geometries of possible n-butane cation conformers, reaction intermediates and fragments have been calculated using the energy gradient technique. The results suggest that the fragmentation to C1 + C3 is more favorable than that to C2 + C2, when the electron impact energy is at most only a few eV above the ionization threshold. The base peak at m/z 43 has been calculated to be due to the 2-propyl cation. In the course of fragmentation to C1 + C3 proton tunneling is expected.
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