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RESEARCH PRODUCT
Adduct formed by chromium trioxide and zwitterionic quinolinic acid
Krzysztof ZborowskiReijo SillanpääJorma MatikainenRolf UgglaÁNgel Sánchez-gonzálezMarkku R. SundbergTapio HaseSeppo Kaltiasubject
Inorganic chemistry010402 general chemistry01 natural sciencesAdductchemistry.chemical_compoundDeprotonationelfPolymer chemistryMaterials ChemistryMoietyMoleculechromium trioxide complexes electronic propertiesAIMQD1-999Chromium trioxide010405 organic chemistryHydrogen bondAromaticityGeneral Chemistryaromaticity0104 chemical sciencesChemistryELFchemistryZwitterionaimdescription
Abstract Chromium 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-06-01 |