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- W2002686768 abstract "A method of representing the local activities of molecules in chemical interactions is discussed. The orbitals that participate in electron delocalization between sizeable molecules are first shown by the calculations on composite reacting systems to have essentially the same shape as the highest occupied molecular orbital (HOMO) and the lowest un occupied molecular orbital (LUMO) of the smallest structural units that enable us to imagine the same type of reaction. Thus, the reactive orbitals of larger molecules for a given reaction are defined by projecting the HOMO and LUMO of the smallest unit as the reference onto the occupied and unoccupied MO's. The reactivities of molecules are shown to be expressed concisely by means of these localized orbitals." @default.
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- W2002686768 date "1988-01-01" @default.
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- W2002686768 title "A study on the active region of molecules and chemical reactivity" @default.
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