Croatica Chemica Acta, Vol. 42 No. 1, 1970.
Izvorni znanstveni članak
A SCF MO Treatment of Some Tropone Derivatives
M. J. S . Dewar
; Department of Chemistry, The University of Texas, Austin, Tex as 78712, U .S.A.
N. Trinajstić
; Department of Chemistry, The University of Texas, Austin, Tex as 78712, U .S.A.
Sažetak
Recent work in these laboratories has led to the development
of a semiempirical SCF MO treatment which seems to give
extremely good results for ground states of conjugated molecules
of all kinds composed of carbon, hydrogen, nitrogen and oxygen.
We have now applied this treatment to a problem of current
interest, namely the structures of tropolone and tropone derivatives.
The calculations lead to the conclusion that neither of
these ring systems is in itself aromatic, while tropone is now recognized
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 o
Ključne riječi
Hrčak ID:
197560
URI
Datum izdavanja:
1.4.1970.
Posjeta: 666 *