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- W1567956003 abstract "The experimentally observed changes in the electroreductionmechanism of 2-thiopyrimidine derivatives were interpretated on the basis of their electronic structure, calculated by the CNDO/2 and Hückel methods. For some of the examined compounds a linear correlation has been found between the experimental measurement of the electron acceptor properties of molecules (represented by a polarographic potential U1/2Red) and the theoretical computation of the energy of the lowest unoccuppied molecular orbital (LUMO). For the same compounds it was also found that U1/2Red linearly correlates with the N3=C4 bond order and the electronic charge distribution on N3 and C4 but not with other bond orders and charges. These results confirm the experimental data, indicating that the N3=C4 bond is the electroactive centre of the molecules considered." @default.
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- W1567956003 date "1979-01-01" @default.
- W1567956003 modified "2023-09-27" @default.
- W1567956003 title "Electroreduction mechanism of 2-thiopyrimidine derivatives" @default.
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- W1567956003 doi "https://doi.org/10.1016/s0022-0728(79)81033-5" @default.
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