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- W2040396907 abstract "Ab initio theoretical calculations have been carried out on directly bonded donor–acceptor (Ẍ–Y) species and on variously substituted E-1,2-disubstituted ethanes, and π interaction energies have been estimated. In conjunction with the previously calculated radical stabilization energies of mono- and disubstituted methyl radicals, a comparison is made of the relative magnitudes of the π interaction energies between groups with zero, one and two intervening 2p AOs on carbon atoms. It is concluded that the stabilizing effect of the π interaction between directly bonded donor Ẍ and acceptor Y groups (zero intervening 2p AOs) is approximately 2·1 times that in the disubstituted methyl radicals (one intervening 2p AO), while in the E-1,2-disubstituted ethenes (two intervening 2p AOs) the stabilizing effect is ˜ 0·7 of that calculated for the disubstituted methyl radicals for both acceptor–donor and acceptor–acceptor disubstituted systems. No correlation is observed with the π stabilization energies of the ‘cross-conjugated’ 1,1-disubstituted ethenes." @default.
- W2040396907 created "2016-06-24" @default.
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- W2040396907 date "1993-11-01" @default.
- W2040396907 modified "2023-09-24" @default.
- W2040396907 title "A comparison of the relative magnitudes of the interaction energies between functional groups with zero, one and two intervening 2p AOs on Carbon, and substituent effects on the relative ground-state energies ofE-1,2-disubstituted ethenes" @default.
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- W2040396907 doi "https://doi.org/10.1002/poc.610061105" @default.
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