Issue 14, 1974

MINDO/3 study of [18]annulene

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.

Article information

Article type
Paper

J. Chem. Soc., Chem. Commun., 1974, 569-570

MINDO/3 study of [18]annulene

M. J. S. Dewar, R. C. Haddon and P. J. Student, J. Chem. Soc., Chem. Commun., 1974, 569 DOI: 10.1039/C39740000569

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