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Mndo study of fragmentations in mass spectrometry. Part II. Substituent effects in the ioinization of [CH3COR] compounds and their enol tautomers

✍ Scribed by Jan Hrušák; Martin Tkaczyk

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 421 KB
Volume: 25
Category: Article
ISSN: 1076-5174
DOI: 10.1002/oms.1210250407

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✦ Synopsis

A semiempirical MNDO method was used in calculations on monosubstituted neutral and cationic compounds of the ICH,-CO-R] type with a wide range of substituents (R = H, F, (3, CH, , NH, , OH, OCH, , NHCH, , CH=CH,). The results obtained are interpreted with respect to the effect of the individual substituents on the geometry and electron distribution in the systems studied and allow the conclusion that the ratios of partial charges in the individual substructures in a radical cation correspond to those of the respective peak intensities in the mass spectrum.

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✍ Jan Hrušák; Martin Tkaczyk 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 478 KB

## 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