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Applications of molecular orbital theory to the interpretation of mass spectra. Prediction of primary fragmentation sites in organic molecules
Author(s) -
Loew Gilda,
Chadwick Michael,
Smith Dennis
Publication year - 1973
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210071105
Subject(s) - fragmentation (computing) , molecular orbital , polyatomic ion , chemistry , molecule , excited state , ion , mass spectrum , non bonding orbital , spectral line , bond order , atomic physics , computational chemistry , bond length , chemical physics , physics , quantum mechanics , organic chemistry , computer science , operating system
Semi‐empirical molecular orbital calculations have been carried out on the steroidal hormone estrone, both as a neutral molecule and the corresponding positively charge molecular ion. These calculations provide estimates of bond densities and net atomic charges, factors deemed important in past correlations of observed mass spectra with molecular structure. Calculated net charges appear to be unrelated to fragmentation processes. Calculated bond densities of the ground state molecular ion of estrone allow prediction of gross features of fragmentation. Bond densities of excited electronic states of the molecular ion may provide a basis for finer distinction among sites of initial bond cleavage, which is information crucial to rationalization of subsequent fragmentation of the molecular ion.