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Can Variations of (HNMR)-H-1 Chemical Shifts in Benzene Substituted with an Electron-Accepting (NO2)/Donating (NH2) Group be Explained in Terms of Resonance Effects of Substituents?
dc.creator | Baranac-Stojanović, Marija | |
dc.date.accessioned | 2018-11-22T00:43:54Z | |
dc.date.available | 2018-11-22T00:43:54Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 1861-4728 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/2127 | |
dc.description.abstract | The classical textbook explanation of variations of (HNMR)-H-1 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 -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 sigma-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 sigma-system. The position of the lowest frequency signal of ortho-Hs was fully determined by sigma-electrons. | en |
dc.publisher | Wiley-V C H Verlag Gmbh, Weinheim | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172020/RS// | |
dc.rights | restrictedAccess | |
dc.source | Chemistry. An Asian Journal | |
dc.subject | benzene | en |
dc.subject | density functional calculations | en |
dc.subject | NMR spectroscopy | en |
dc.subject | proton chemical shifts | en |
dc.subject | substituent effects | en |
dc.title | Can Variations of (HNMR)-H-1 Chemical Shifts in Benzene Substituted with an Electron-Accepting (NO2)/Donating (NH2) Group be Explained in Terms of Resonance Effects of Substituents? | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Баранац-Стојановић, Марија; | |
dc.citation.volume | 13 | |
dc.citation.issue | 7 | |
dc.citation.spage | 877 | |
dc.citation.epage | 881 | |
dc.identifier.wos | 000429415400022 | |
dc.identifier.doi | 10.1002/asia.201800137 | |
dc.citation.other | 13(7): 877-881 | |
dc.citation.rank | M22 | |
dc.identifier.pmid | 29509309 | |
dc.description.other | Peer-reviewed manuscript: [http://cherry.chem.bg.ac.rs/handle/123456789/3180] | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3181] | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-85043272617 |