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Updated: Jun 21, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Temperature dependence of the (1)J((11)B(19)F) spin-spin coupling in BF(3) molecule
Karol Jackowski1, Włodzimierz Makulski, Anna Szyprowska
1Laboratory of NMR Spectroscopy, Department of Chemistry, Warsaw University, 02-093 Warszawa, Poland. kjack@chem.uw.edu.pl
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.
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