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RESEARCH PRODUCT
Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study
Borys OśmiałowskiKari RissanenEsa HaapaniemiArto ValkonenErkki KolehmainenAnna ZakrzewskaLilianna Chęcińskasubject
DiffractionChemistryChemical shiftSubstituentCrystal structureSpace (mathematics)chemistry.chemical_compoundCrystallographyComputational chemistryX-ray crystallographyMoietyPhysical and Theoretical ChemistryWave functionta116description
The series of nine 2-benzoylmethylenequinoline difluoroborates have been synthesized and characterized by multinuclear magnetic resonance, X-ray diffraction (XRD), and computational methods. The through-space spin-spin couplings between (19)F and (1)H/(13)C nuclei have been observed in solution. The NMR chemical shifts have been correlated to the Hammett substituent constants. The crystal structures of six compounds have been solved by XRD. For two derivatives the X-ray wave function refinement was performed to evaluate the character of bonds in the NBF(2)O moiety by topological and integrated bond descriptors.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-12-31 | The Journal of Physical Chemistry A |