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A SCF MO Treatment of Some Tropone Derivatives

Dewar, M. J. S.; Trinajstić, Nenad (1970) A SCF MO Treatment of Some Tropone Derivatives. Croatica Chemica Acta, 42 (1). pp. 1-12. ISSN 0011-1643

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Recent work in these laboratories has led to the development of a semiempirical SCF MO treatm ent which seems to give extremely good results for ground States of conjugated molecules of ali kinds composed of carbon, hydrogen, nitrogen and oxygen. We have now applied this treatm ent to a problem of current interest, namely the structures of tropolone and tropone deri­ vatives. The calculations lead to the conclusion that neither of these ring systems is in itself aromatic, while tropone is now re- cognized to be polyenoid, tropolone still seems to be generally regarded as aromatic. This belief, however, arose from the behavior of tropolone derivatives in strong acid solution, where they exist as hydroxy tropylium derivatives, or in alkali where they form mesomeric anions. Calculated heats of formation, resonance ener- gies, and bond lengths are reported

Item Type: Article
Uncontrolled Keywords: SCF MO treatment
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Depositing User: Nenad Trinajstić
Date Deposited: 01 Oct 2015 09:33

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