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- W2022248775 abstract "Abstract A simple selection rule for the reaction energy barrier is presented which is based on the HOMO—HOMO overlap repulsion. The present rule states that the most favorable reaction orientation between the two molecules is the one with the least magnitude of the HOMO—HOMO overlap. The four-electron destabilization effect considered here bears the resemblance to the familiar nonbonding—nonbonding repulsion in the theory of stereochemistry. The results of the present scheme are consistent with those from the HOMO—LUMO interaction scheme and the Woodward—Hoffmann rule." @default.
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- W2022248775 date "1977-03-01" @default.
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- W2022248775 title "Overlap repulsion and reaction barrier" @default.
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- W2022248775 doi "https://doi.org/10.1016/0009-2614(77)80640-4" @default.
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