NMR shielding constants in BF3 and magnetic dipole moments of 11B and 10B nuclei

被引：24
|
作者：
Jackowski, Karol [2 ]
Makulski, Wlodzimierz [2 ]
Szyprowska, Anna [2 ]
Antusek, Andrej [3 ]
Jaszunski, Michal [1 ]
Juselius, Jonas [4 ]
机构：
[1] Polish Acad Sci, Inst Organ Chem, PL-01224 Warsaw, Poland
[2] Univ Warsaw, Dept Chem, Lab NMR Spect, PL-02093 Warsaw, Poland
[3] Slovak Tech Univ Bratislava, Fac Mat Sci & Technol Trnava, Trnava 91724, Slovakia
[4] Univ Tromso, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, Norway
来源：
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 04期
关键词：
ab initio calculations; boron compounds; magnetic moments; molecular moments; nuclear magnetic resonance; CORRELATED MOLECULAR CALCULATIONS; IUPAC RECOMMENDATIONS 2001; GAUSSIAN-BASIS SETS; COUPLED-CLUSTER; GAS-PHASE; CHEMICAL-SHIFTS; SPIN PROPERTIES; NOMENCLATURE; CONVENTIONS; SPECTRA;
D O I：
10.1063/1.3065670
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Gas-phase NMR spectra of B-11, B-10, and F-19 in BF3 are reported, and high-level ab initio calculations of the corresponding NMR shielding constants are described. Extrapolation of the measured resonance frequencies to the zero-density limit ensures that the results correspond to the ab initio values for an isolated molecule. Simultaneous measurements of He-3 resonance frequencies and application of the calculated shielding constants allow us to determine improved values of the nuclear magnetic dipole moments of B-11 and B-10. The magnetic moments of both isotopes are also determined independently by comparing with the F-19 spectral parameters (frequencies and shielding constants). The separately derived nuclear magnetic moments are in good agreement, whereas the literature moments of both B-11 and B-10 are noticeably less accurate.
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页数：5
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