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Temperature dependence of the 1 J ( 11 B 19 F) spin–spin coupling in BF 3 molecule
Author(s) -
Jackowski Karol,
Makulski Włodzimierz,
Szyprowska Anna,
Antušek Andrej,
Jaszuński Michał
Publication year - 2009
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2484
Subject(s) - chemistry , coupling constant , extrapolation , spin (aerodynamics) , intermolecular force , ab initio , coupling (piping) , coupled cluster , ab initio quantum chemistry methods , spectral line , atomic physics , molecule , physics , thermodynamics , quantum mechanics , mechanical engineering , mathematical analysis , mathematics , organic chemistry , engineering
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. Copyright © 2009 John Wiley & Sons, Ltd.