Boron, nitrogen, and fluorine nuclear quadrupole coupling and the electronic structure of the boron-nitrogen single bond

Olliges, J.; Lötz, Albert; Voitländer, J.; Barfuss, Hendrik; Böhnlein, G.; Gubitz, F.; Ittner, W.; Lanzendorfer, G; Kreische, W.; Röseler, B.

doi:10.1016/0022-2364(86)90081-8

Cited by 3 publications

(1 citation statement)

References 12 publications

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“…These values are presented in Table together with the previously reported gas-phase microwave and solid-state NMR values. The quality of the spectrum previously presented by Olliges et al is rather poor . This is primarily due to strong 11 B− 19 F and 11 B− 1 H dipolar couplings exacerbated by the small 11 B QCC (relative to the dipolar couplings).…”

Section: Resultsmentioning

confidence: 84%

Structure and Dynamics of ND₃BF₃ in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study

et al. 2002

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Vous avez des questions? Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca. Access and use of this website and the material on it are subject to the Terms and Conditions set forth at Structure and dynamics of ND₃BF₃ in the solid and gas phases : a combined NMR, neutron diffraction, and Ab initio study Penner, Glenn H.; Ruscitti, Bruno; Reynolds, Julie; Swainson, Ian http://nparc.cisti-icist.nrc-cnrc.gc.ca/fra/droits L'accès à ce site Web et l'utilisation de son contenu sont assujettis aux conditions présentées dans le site The decrease in DfA bond lengths, previously reported for some Lewis acid/base complexes, in going from the gas to the solid phases is investigated by obtaining an accurate crystal structure of solid ND 3 BF 3 by powder neutron diffraction. The B−N internuclear distance is 1.554(3) Å, 0.118 Å shorter than the most recent gas-phase microwave value and 0.121 Å shorter than the single molecule geometry optimized (1.672 Å, CISD/6-311++G-(d,p)) bond length. The crystal structure also shows N−D‚‚‚F−B hydrogen bonds. The effects of this change in structure and of intermolecular hydrogen-bonding on nuclear magnetic shielding (i.e., chemical shifts) and the nuclear quadrupolar coupling constants (QCC) are investigated by ab initio molecular orbital and density functional theory calculations. These calculations show that the nitrogen (15 N and 14 N) and boron (11 B and 10 B) chemical shifts should be rather insensitive to changes in r BN and that the concomitant changes in molecular structure. Calculations on hydrogen-bonded clusters, based on the crystal structure, indicate that H-bonding should also have very little effect on the chemical shifts. On the other hand, the 11 B and 14 N QCCs show large changes because of both effects. An analysis of the 10 B{ 19 F} line shape in solid ND 3 10 BF 3 yields a 11 B QCC of ±0.130 MHz. This is reasonably close an earlier value of ±0.080 MHz and the value of ±0.050 MHz calculated for a [NH 3 BF 3 ] 4 cluster. The gas-phase value is 1.20 MHz. Temperature-dependent deuterium T 1 measurements yield an activation energy for rotation of the ND 3 group in solid ND 3 BF 3 of 9.5 ± 0.1 kJ/mol. Simulations of the temperature-dependent T 1 anisotropy gave an E a of 9.5 ± 0.2 kJ/mol and a preexponential factor, A,of3.0± 0.1 × 10 12 s-1. Our calculated value for a [NH 3 BF 3 ] 4 cluster is 16.4 kJ/mol. Both are much higher than the previous value of 3.9 kJ/mol, from solid-state proton T 1 measurements.

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Section: Resultsmentioning

confidence: 84%

Structure and Dynamics of ND₃BF₃ in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study

et al. 2002

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Nuclear quadrupole interaction in solid HF and trifluoroaminoboranes

Bertholdt

Frank

Gubitz

et al. 1989

Journal of Molecular Structure

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Some results of TDPAD measurements in fluorine compounds

Bertholdt

Frank

Gubitz

et al. 1989

Journal of Molecular Structure

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Boron, nitrogen, and fluorine nuclear quadrupole coupling and the electronic structure of the boron-nitrogen single bond

Cited by 3 publications

References 12 publications

Structure and Dynamics of ND₃BF₃ in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study

Structure and Dynamics of ND₃BF₃ in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study

Nuclear quadrupole interaction in solid HF and trifluoroaminoboranes

Some results of TDPAD measurements in fluorine compounds

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Boron, nitrogen, and fluorine nuclear quadrupole coupling and the electronic structure of the boron-nitrogen single bond

Cited by 3 publications

References 12 publications

Structure and Dynamics of ND3BF3 in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study

Structure and Dynamics of ND3BF3 in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study

Nuclear quadrupole interaction in solid HF and trifluoroaminoboranes

Some results of TDPAD measurements in fluorine compounds

Contact Info

Product

Resources

About

Structure and Dynamics of ND₃BF₃ in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study

Structure and Dynamics of ND₃BF₃ in the Solid and Gas Phases: A Combined NMR, Neutron Diffraction, and Ab Initio Study