title: Substituent effect in 2-benzoylmethylenequinoline difluoroborates exhibiting through-space couplings. Multinuclear magnetic resonance, X-ray diffraction, and computational study.
abstract: 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.
authors.affiliation: Faculty of Technology and Chemical Engineering, University of Technology and Life Sciences, Seminaryjna 3, PL-85-326 Bydgoszcz, Poland.
authors.forename: Anna
authors.initials: A
authors.lastname: Zakrzewska
authors.forename: Erkki
authors.initials: E
authors.lastname: Kolehmainen
authors.forename: Arto
authors.initials: A
authors.lastname: Valkonen
authors.forename: Esa
authors.initials: E
authors.lastname: Haapaniemi
authors.forename: Kari
authors.initials: K
authors.lastname: Rissanen
authors.forename: Lilianna
authors.initials: L
authors.lastname: Chęcińska
authors.forename: Borys
authors.initials: B
authors.lastname: Ośmiałowski