An MO Approach to the Interpretation of Organic Mass Spectra. I. Relative Bond Energy of the Molecule Ion by the Extended Hückel Method
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A method of comparing the relative bond energies is applied to the interpretation of the simple cleavage and the McLafferty rearrangement reactions in organic mass spectrometry. A qualitative correlation between the relative bond energy and the charge density at the highest occupied orbital is found. The behavior of the highest occupied and some lower vacant orbitals is discussed.
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