Croatica Chemica Acta, Vol. 41 No. 1, 1969.
Original scientific paper
Theoretical Study of Methylene Proton Coupling in Some Pyrimidine Radicals
J. N. Herak
; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia
Abstract
The methylene proton couplings with the unpaired electron
have been calculated for a number of pyrimidine radicals. The molecular
orbital calculations were performed in the Hi.ickel and
McLachlan approximations. The methylene group has been treated
both, directly as a member of the conjugated ring (»hyperconjugation
«) and as a perturbation of the parent molecule. Both procedures
give satisfactory agreement with the experimental results,
better in the Hi.ickel than McLachlan approximation. Complete
dissagreement has been found only for the ·5-acetyl uracil radical.
It is possible that in this case the measurements and the calculations
do not refer to the same molecular structure.
Keywords
Hrčak ID:
207971
URI
Publication date:
20.5.1969.
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