Issue 2, 1973

Semiempirical all-electron calculations on the reactivity of aromatic molecules

Abstract

Calculations by the MINDO/2 method of quantities expected to correlate with the rates of pyrolysis of heterocyclic arylethyl acetates show no improvement over Hückel calculations. There is nothing in these results to encourage the use of all-valence-electron SCF methods in the field of aromatic reactivity.

Article information

Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1973, 179-181

Semiempirical all-electron calculations on the reactivity of aromatic molecules

J. N. Murrell, W. Schmidt and R. Taylor, J. Chem. Soc., Perkin Trans. 2, 1973, 179 DOI: 10.1039/P29730000179

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