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Theoretical Study of Methylene Proton Coupling in Some Pyrimidine Radicals

J. N. Herak ; Institute »Ruder Boskovic«, Zagreb, Croatia, Yugoslavia

Puni tekst: engleski pdf 7.183 Kb

str. 31-36

preuzimanja: 86



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.

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