A determination of the electronegativity parameter in molecular orbital calculations on heteronuclear molecules containing nitrogen |
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| Authors: | Alf Lofthus |
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| Affiliation: | Department of Physics , University of Oslo , Blindern, Oslo, Norway |
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| Abstract: | Using the semi-empirical LCAO molecular orbital method, the electronegativity parameter δ for nitrogen has been chosen to give reasonable fit between computed and ‘correct’ bond orders for a series of heterocyclic molecules. A δ-value of about 0·9–1·0 has been found for nitrogen in six-membered rings, and about 1·8–2·0 for pyrrole. |
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