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dc.creatorBaranac-Stojanović, Marija
dc.date.accessioned2018-11-22T00:43:54Z
dc.date.available2018-11-22T00:43:54Z
dc.date.issued2018
dc.identifier.issn1861-4728
dc.identifier.urihttps://cherry.chem.bg.ac.rs/handle/123456789/2127
dc.description.abstractThe 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.publisherWiley-V C H Verlag Gmbh, Weinheim
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172020/RS//
dc.rightsrestrictedAccess
dc.sourceChemistry. An Asian Journal
dc.subjectbenzeneen
dc.subjectdensity functional calculationsen
dc.subjectNMR spectroscopyen
dc.subjectproton chemical shiftsen
dc.subjectsubstituent effectsen
dc.titleCan 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.typearticle
dc.rights.licenseARR
dcterms.abstractБаранац-Стојановић, Марија;
dc.citation.volume13
dc.citation.issue7
dc.citation.spage877
dc.citation.epage881
dc.identifier.wos000429415400022
dc.identifier.doi10.1002/asia.201800137
dc.citation.other13(7): 877-881
dc.citation.rankM22
dc.identifier.pmid29509309
dc.description.otherPeer-reviewed manuscript: [http://cherry.chem.bg.ac.rs/handle/123456789/3180]
dc.description.otherSupplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3181]
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-85043272617
dc.identifier.rcubKon_3458


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