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The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the (13)C NMR chemical shifts in substituted benzenes

Effects of electron-donating (R = NH(2)) and electron-withdrawing (R = NO(2)) groups on (13)C NMR chemical shifts in R-substituted benzene are investigated by molecular orbital analyses. The (13)C shift substituent effect in ortho, meta, and para position is determined by the σ bonding orbitals in t...

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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Viesser, Renan V., Ducati, Lucas C., Tormena, Cláudio F., Autschbach, Jochen
Format: Artigo
Sprog:Inglês
Udgivet: Royal Society of Chemistry 2017
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5627350/
https://ncbi.nlm.nih.gov/pubmed/28989684
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc02163a
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