title: Temperature dependence of the (1)J((11)B(19)F) spin-spin coupling in BF(3) molecule.
abstract: 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.
authors.affiliation: Laboratory of NMR Spectroscopy, Department of Chemistry, Warsaw University, 02-093 Warszawa, Poland. kjack@chem.uw.edu.pl
authors.forename: Karol
authors.initials: K
authors.lastname: Jackowski
authors.forename: Włodzimierz
authors.initials: W
authors.lastname: Makulski
authors.forename: Anna
authors.initials: A
authors.lastname: Szyprowska
authors.forename: Andrej
authors.initials: A
authors.lastname: Antusek
authors.forename: Michał
authors.initials: M
authors.lastname: Jaszuński
mesh_terms: 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
chemical_list: D001880:Boranes; C021274:boron trifluoride; D001895:Boron; D005459:Fluorides