Adduct formed by chromium trioxide and zwitterionic quinolinic acid |
| |
| Authors: | Markku R Sundberg Rolf Å M Uggla Reijo J Sillanpää Krzysztof K Zborowski Angel Sánchez-González Jorma K T Matikainen Seppo A A Kaltia Tapio A Hase |
| |
| Institution: | 1.Department of Chemistry, Laboratory of Inorganic Chemistry,University of Helsinki,Helsinki,Finland;2.Department of Chemistry, Laboratory of Inorganic Chemistry,University of Jyv?skyl?,Jyv?skyl?,Finland;3.Faculty of Chemistry,Jagiellonian University,Kraków,Poland;4.Department of Chemistry and Industrial Chemistry,University of Pisa,Pisa,Italy;5.Department of Chemistry, Laboratory of Organic Chemistry,University of Helsinki,Helsinki,Finland |
| |
| 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.
 |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
