Näytä suppeat kuvailutiedot

dc.contributor.authorGawinecki, Ryszard
dc.contributor.authorKolehmainen, Erkki
dc.contributor.authorDobosz, Robert
dc.date.accessioned2012-10-16T06:53:07Z
dc.date.available2012-10-16T06:53:07Z
dc.date.issued2011
dc.identifier.citationGawinecki, R., Kolehmainen, E., & Dobosz, R. (2011). Structure-based evaluation of the resonance interactions and effectiveness of the charge transfer in nitroamines. Structural Chemistry, 22 (6), 1379-1383. doi:10.1007/s11224-011-9832-x
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/39998
dc.description.abstractStructural data for five nitroamines of general formula Me₂N–G–NO₂ show effectiveness of the ground-state charge transfer to be most and least efficient in N,N-dimethylnitramine and in 4-N,N-dimethylamino-β-nitrostyrene, respectively. Electron-donor power of the amino nitrogen atom in the latter compound is less than that in 4-nitro-β-N,N-dimethylaminostyrene (these two compounds are isomers). Natural population analysis shows that the charge transfer from the amino to the nitro oxygen atoms is most effective in N,N-dimethylnitramine, Me₂N–NO₂. The nitro oxygen atoms are not the only acceptors of the negative charge lost by the amino nitrogen atom. The nitro group in two substituted nitrobenzenes studied was found to be independent on substituent (nitro group attached to the benzene ring withdraws a constant electron density regardless the substitution).fi
dc.language.isoeng
dc.publisherSpringer
dc.relation.ispartofseriesStructural Chemistry
dc.relation.uri
dc.subject.otherresonanceen
dc.subject.othernitroamineen
dc.subject.otherresonance interactionen
dc.subject.otherquantum-chemical calculationsen
dc.subject.otherresonanssifi
dc.subject.othernitroamiinifi
dc.subject.otherrakennefi
dc.subject.othervuorovaikutusfi
dc.titleStructure-based evaluation of the resonance interactions and effectiveness of the charge transfer in nitroamines
dc.typeArticle
dc.identifier.urnURN:NBN:fi:jyu-201210162687
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.identifier.doi10.1007/s11224-011-9832-x
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.relation.issn1040-0400
dc.type.versionpublishedVersion
dc.rights.copyright© The Author(s) 2011. This article is published with open access at Springerlink.com.
dc.rights.accesslevelopenAccessfi
dc.rights.urlhttp://creativecommons.org/licenses/by/2.0/


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Näytä suppeat kuvailutiedot

© The Author(s) 2011. This article is published with open access at Springerlink.com.
Ellei muuten mainita, aineiston lisenssi on © The Author(s) 2011. This article is published with open access at Springerlink.com.