Temperature dependence of the 1J(11B19F) spin–spin coupling in BF3 molecule |
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| Authors: | Karol Jackowski W?odzimierz Makulski Anna Szyprowska Andrej Antu?ek Micha? Jaszuński |
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| Institution: | 1. Laboratory of NMR Spectroscopy, Department of Chemistry, Warsaw University, 02‐093 Warszawa, Poland;2. Slovak University of Technology in Bratislava, Faculty of Materials Science and Technology in Trnava, 917 24 Trnava, Slovak Republic;3. Institute of Organic Chemistry, Polish Academy of Sciences, 01‐224 Warszawa, Poland |
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| Abstract: | The 1J(11B19F) spin–spin coupling of gaseous BF3 was observed in 11B 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 1J0(11B19F) was obtained for each temperature. In contrast to previous investigations, the final results indicate a nonlinear dependence of 1J0(11B19F) 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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| Keywords: | NMR 11B gaseous BF3 spin– spin coupling density and temperature dependence ab initio calculation |
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