MINDO/3 study of [18]annulene
- 1 January 1974
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 14,p. 569-570
- https://doi.org/10.1039/c39740000569
Abstract
The geometry of [18]annulene has been calcuculated by minimising the energy with respect to all 102 internal co-ordinates, using the MINDO/2 and MINDO/3 semiempirical SCF MO methods; the bond lenghths are predicted to alternate, in agreement with calculations by the π approximation and molecular mechanics and the predicted heat of formation agrees with that from the π approximation, implying little aromatic stabilization.Keywords
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