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• W2333589755 abstract "The ground states of unsaturated molecules with Cs symmetry have separate σ and π molecular orbitals. This makes it possible to separately calculate the σ and π Hirshfeld populations and to analyze the effect of structural changes in more detail. A number of types of compounds have been studied: vinyl derivatives, 1-substituted hexatrienes, phenyl derivatives, and six-membered ring heterocycles. The results are shown as plots of changes in population vs atoms. The σ and π components vary widely, depending on π conjugation, σ inductive effects, and σ/π polarization. When an electron withdrawing group is attached to an alkene carbon, significant σ density is transferred to it, and to compensate π density is transferred to the substituent. Such interactions are similar to those found when a carbonyl or other ligands are attached to a metal." @default.
• W2333589755 created "2016-06-24" @default.
• W2333589755 creator A5025938207 @default.
• W2333589755 creator A5091605416 @default.
• W2333589755 date "2016-02-15" @default.
• W2333589755 modified "2023-09-23" @default.
• W2333589755 title "Effect of Conjugation on Electron Distributions. Separation of σ and π Terms" @default.
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• W2333589755 doi "https://doi.org/10.1021/acs.jctc.5b01149" @default.
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