Issue 0, 1968

Calculation of π-electron densities using the variable electronegativity modification of the semi-empirical self consistent field method

Abstract

The effect of σ-polarisation on π-electron-density distributions is discussed, and it is shown that an approximate method of allowing for this type of σπ interaction gives a π-electron distribution for pyridine in good agreement with that obtained by an ab initio SCF calculation.

Article information

Article type
Paper

J. Chem. Soc. A, 1968, 2523-2524

Calculation of π-electron densities using the variable electronegativity modification of the semi-empirical self consistent field method

J. W. Emsley, J. Chem. Soc. A, 1968, 2523 DOI: 10.1039/J19680002523

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