Adduct formed by chromium trioxide and zwitterionic quinolinic acid

2010
journal article
article
dc.abstract.enChromium trioxide forms an adduct with zwitterionic quinolinic acid. The structure of the product was found to be (quinolinium-3- carboxylato-O)trioxidochromium(VI), determined by single-crystal X-ray diffraction methods. To evaluate the bonding properties of the compound, its structure was optimized at the B3LYP/6-311G* level of theory. The electronic characteristics were investigated by topological methods applied to the total charge density in various model compounds including the title compound, title compound with a HF molecule presenting a hydrogen bonding and anionic moiety. Calculated aromaticity indices indicate that the quinolinic rings tend to conserve their degree of aromaticity against hydrogen bonding. However, when there is hydrogen bonding involving an N-H bond or when the quinolinium zwitterion is deprotonated, there are clear changes in the interaction between chromium trioxide and the quinolinic moiety.pl
dc.affiliationWydział Chemii : Zakład Chemii Ogólnejpl
dc.contributor.authorSundberg, Markku R.pl
dc.contributor.authorUggla, Rolf Å. M.pl
dc.contributor.authorSillanpää, Reijo J.pl
dc.contributor.authorZborowski, Krzysztof - 101661 pl
dc.contributor.authorSánchez-González, Angelpl
dc.contributor.authorMatikainen, Jorma K. T.pl
dc.contributor.authorKaltia, Seppo A. A.pl
dc.contributor.authorHase, Tapio A.pl
dc.date.accession2019-05-13pl
dc.date.accessioned2019-04-01T10:26:59Z
dc.date.available2019-04-01T10:26:59Z
dc.date.issued2010pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.additionalBibliogr. s. 492-493.pl
dc.description.number3pl
dc.description.physical486-493pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume8pl
dc.identifier.doi10.2478/s11532-010-0033-zpl
dc.identifier.eissn1644-3624pl
dc.identifier.issn1895-1066pl
dc.identifier.projectROD UJ / OPpl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/71945
dc.identifier.weblinkhttps://www.degruyter.com/downloadpdf/j/chem.2010.8.issue-3/s11532-010-0033-z/s11532-010-0033-z.pdfpl
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa - Użycie niekomercyjne - Bez utworów zależnych 3.0 Polska*
dc.rights.licenceCC-BY-NC-ND
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/legalcode*
dc.share.typeotwarte czasopismo
dc.subject.enchromium trioxide complexes electronic propertiespl
dc.subject.enaromaticitypl
dc.subject.enAIMpl
dc.subject.enELFpl
dc.subtypeArticlepl
dc.titleAdduct formed by chromium trioxide and zwitterionic quinolinic acidpl
dc.title.journalCentral European Journal of Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
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