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Temperature dependence of the 1J(11B19F) spin–spin coupling in BF3 molecule

✍ Scribed by Karol Jackowski; Włodzimierz Makulski; Anna Szyprowska; Andrej Antušek; Michał Jaszuński

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
216 KB
Volume
47
Category
Article
ISSN
0749-1581

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✦ Synopsis

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. Copyright © 2009 John Wiley & Sons, Ltd.

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