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Chemistry - An Asian Journal
Article . 2018 . Peer-reviewed
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can variations of 1h nmr chemical shifts in benzene substituted with an electron accepting no2 donating nh2 group be explained in terms of resonance effects of substituents

Authors: Marija Baranac‐Stojanović;

can variations of 1h nmr chemical shifts in benzene substituted with an electron accepting no2 donating nh2 group be explained in terms of resonance effects of substituents

Abstract

AbstractThe classical textbook explanation of variations of 1H NMR chemical shifts in benzenes bearing an electron‐donating (NH2) or an electron‐withdrawing (NO2) group in terms of substituent resonance effects was examined by analyzing molecular orbital contributions to the total shielding. It was found that the π‐electronic system showed a more pronounced shielding effect on all ring hydrogen atoms, relative to benzene, irrespective of substituent +R/−R effects. For the latter, this was in contrast to the traditional explanations of downfield shift of nitrobenzene proton resonances, which were found to be determined by the σ‐electronic system and oxygen in‐plane lone pairs. In aniline, the +R effect of NH2 group can be used to fully explain the upfield position of meta‐H signals and partly the upfield position of para‐H signals, the latter also being influenced by the σ‐system. The position of the lowest frequency signal of ortho‐Hs was fully determined by σ‐electrons.

Country
Serbia
Keywords

benzene, NMR spectroscopy, substituent effects, density functional calculations, proton chemical shifts

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    7
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    Top 10%
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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
7
Top 10%
Average
Average
Green
bronze