Temperature dependence of the (1)J((11)B(19)F) spin-spin coupling in BF(3) molecule.
The (1)J((11)B(19)F) spin-spin coupling of gaseous BF(3) was observed in (11)B NMR spectra as a function of density in a wide range of temperatures. Following the extrapolation of the measured values to the zero-density limit, the coupling constant free from intermolecular effects (1)J(0)((11)B(19)F) was obtained for each temperature. In contrast to previous investigations, the final results indicate a nonlinear dependence of (1)J(0)((11)B(19)F) on temperature. In the corresponding ab initio calculations of spin-spin coupling constants performed at the coupled cluster singles and doubles (CCSD) level to obtain a reliable result for this coupling constant we had to take into account large vibrational corrections.
Jackowski
Karol
K
Laboratory of NMR Spectroscopy, Department of Chemistry, Warsaw University, 02-093 Warszawa, Poland. kjack@chem.uw.edu.pl
Makulski
Włodzimierz
W
Szyprowska
Anna
A
Antusek
Andrej
A
Jaszuński
Michał
M
D001880:Boranes / Q000737:chemistry*; D001895:Boron / Q000737:chemistry*; D005459:Fluorides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods / Q000592:standards*; D011789:Quantum Theory; D012015:Reference Standards; D013696:Temperature
D001880:Boranes; C021274:boron trifluoride; D001895:Boron; D005459:Fluorides