首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Mndo study of fragmentations in mass spectrometry. Part II. Substituent effects in the ioinization of [CH3?CO?R] compounds and their enol tautomers
Authors:Jan Hru&#x;k  Martin Tkaczyk
Institution:Jan Hrušák,Martin Tkaczyk
Abstract:A semiempirical MNDO method was used in calculations on monosubstituted neutral and cationic compounds of the CH3? CO? R] type with a wide range of substituents (R = H, F, Cl, CH3, NH2, OH, OCH3, NHCH3, CH?CH2). 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.
Keywords:
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号