Semi-empirical calculation of reactivity ratios

From the specific refractive index, the UV absorption maximum is calculated which measures the difference between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). Subtracting the HOMO‐LUMO energy from the π–π° transition energy of ethylene renders an esti...

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Veröffentlicht in:	Journal of polymer science. Polymer symposia 1973, Vol.42 (1), p.245-255
Hauptverfasser:	Albert, Richard, Malone, William M.
Format:	Artikel
Sprache:	eng
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container_title	Journal of polymer science. Polymer symposia
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creator	Albert, Richard Malone, William M.
description	From the specific refractive index, the UV absorption maximum is calculated which measures the difference between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). Subtracting the HOMO‐LUMO energy from the π–π° transition energy of ethylene renders an estimation of the total π‐energy. The difference between the sum of the total π‐energies of reactants and the energy of the transition state approximates the activation energy and relates to the reactivity ratio.
doi_str_mv	10.1002/polc.5070420127
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source	Wiley Online Library Journals Frontfile Complete
title	Semi-empirical calculation of reactivity ratios
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