Semiempirical all-electron calculations on the reactivity of aromatic molecules

1 January 1973

journal article
research article
Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2

No. 2,p. 179-181
https://doi.org/10.1039/p29730000179

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.

Keywords

SCF METHODS
ACETATES SHOW
ELECTRON CALCULATIONS
NO IMPROVEMENT
AROMATIC MOLECULES
MOLECULES CALCULATIONS
ELECTRON SCF
HETEROCYCLIC ARYLETHYL
VALENCE ELECTRON

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