MNDO study of fragmentations in mass spectrometry. Part I. The geometry and electron structure of [C3H6O] + ˙ systems and [C2H3O]+ ions

✍ Scribed by Jan Hrušák; Martin Tkaczyk

• Publisher: John Wiley and Sons
• Year: 1989
• Tongue: English
• Weight: 478 KB
• Volume: 24
• Category: Article
• ISSN: 1076-5174
• DOI: 10.1002/oms.1210241104

✦ Synopsis

MNDO calculations of [C3H

,0]+' predict the parallel existence of both structures of radical cations of acetone (1) and propen-2-01 (2) in electron ionization spectra. The calculated heats of formation of 1+' (A@"Do = 783.2 kJ mol-' and of 2" (AflNDo = 649.8 kJ mol-') are in very good agreement with the experimental results. A comparison with the results of ab initio calculations (3-216 and 6-316) and experimental data for the individual structures of the main fragment [C2H30]+ demonstrates a sufficient accuracy of MNDO results, suggesting the possibility of applying the method also in other cationic systems, especially in larger ones.