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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access April 25, 2010

Adduct formed by chromium trioxide and zwitterionic quinolinic acid

Markku Sundberg EMAIL logo , Rolf Uggla , Reijo Sillanpää , Krzysztof Zborowski , Angel Sánchez-González , Jorma Matikainen , Seppo Kaltia and Tapio Hase
From the journal Open Chemistry

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.

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Published Online: 2010-4-25
Published in Print: 2010-6-1

© 2010 Versita Warsaw

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