SEMIEMPIRICAL QUANTUM-CHEMICAL METHOD FOR PREDICTING MASS-SPECTROMETRIC FRAGMENTATIONS

被引：0
|
作者：
MAYER, I
GOMORY, A
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1994年 / 117卷
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中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Energy partitioning (decomposition of the total energy into one- and two-center contributions) performed at the MNDO level of theory has been found to be very useful for interpreting and predicting mass spectrometric fragmentation processes. The changes in bond contributions during vertical ionization (from either the HOMO or one of the next-to-HOMO's) can be used to predict the main primary bond cleavages observed in the mass spectra of organic molecules.
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页码：331 / 341
页数：11
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