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- W2037700162 abstract "Abstract The CNDO/2-SCFMO method is used to evaluate the effect of the Me group on the charge distribution and relative stabilities of the conjugated ions with an odd number of atoms in the chain. The Me group is electron withdrawing when substituted on a conjugated carbanion, while it is electron donating relative to hydrogen when substituted on a conjugated carbonium ion. Comparison of the charge densities of the terminal methylene atoms of the trans-1,3-pentadienyl anion with the terminal methylene atoms of either cis- or trans-1-methyl-1, 3-penta-dienyl anions shows that the Me group has no effect on these densities. cis-1-Methylallyl anion is calculated to be more stable than the trans-isomer by about 1·0 kcal/mole, while the trans-1-methylallyl cation is predicted to be 4·2 kcal/mole more stable than the cis-isomer. The predicted relative stabilities agree with experimental observations. Of the two possible enolate anions derived from 2-butanone, the most highly substituted anion was more stable by 11·0 kcal/mole." @default.
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- W2037700162 date "1971-01-01" @default.
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- W2037700162 title "A CNDO/2 evaluation of substituent effects on the charge distribution of conjugated ions" @default.
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- W2037700162 doi "https://doi.org/10.1016/s0040-4020(01)98152-9" @default.
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