Molecular structure and dynamics in the low temperature (orthorhombic) phase of NH3BH3

The Journal of Physical Chemistry. a
Herman ChoS Thomas Autrey

Abstract

Variable temperature 2H NMR experiments on the orthorhombic phase of selectively deuterated NH3BH3 spanning the static to fast exchange limits of the borane and amine motions are reported. New values of the electric field gradient (EFG) tensor parameters have been obtained from the static 2H spectra of V(zz) = 1.652 (+/-0.082) x 10(21) V/m(2) and eta = 0.00 +/- 0.05 for the borane hydrogens and V(zz) = 2.883 (+/-0.144) x 10(21) V/m(2) and eta = 0.00 +/- 0.05 for the amine hydrogens. The molecular symmetry inferred from the observation of equal EFG tensors for the three borane hydrogens and likewise for the three amine hydrogens is in sharp contrast with the C(s) symmetry derived from diffraction studies. The origin of the apparent discrepancy has been investigated using molecular dynamics methods in combination with electronic structure calculations of NMR parameters, bond lengths, and bond angles. The computation of parameters from a statistical ensemble rather than from a single set of atomic Cartesian coordinates gives values that are in close quantitative agreement with the 2H NMR electric field gradient tensor measurements and are more consistent with the molecular symmetry revealed by the NMR spectra.

References

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Oct 24, 2001·Inorganic Chemistry·Glenn H. PennerJennifer Hutzal
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Citations

Mar 19, 1999·Immunology Today·G M LordA J George
Oct 14, 2010·Chemical Communications : Chem Comm·Mark BowdenTom Autrey
Dec 17, 2009·The Journal of Chemical Physics·Raja S ChellappaRussell J Hemley
Jan 19, 2011·The Journal of Chemical Physics·Liancheng WangGuangtian Zou
Aug 14, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Vencislav M ParvanovTom Autrey
Sep 8, 2012·Physical Chemistry Chemical Physics : PCCP·Doris GuerraAlbeiro Restrepo
Mar 23, 2011·Journal of Computational Chemistry·Ch Bheema LingamG Vaitheeswaran
Jul 3, 2013·Physical Chemistry Chemical Physics : PCCP·Yang Song
Aug 3, 2010·Chemical Reviews·Anne StaubitzIan Manners
Mar 18, 2010·Inorganic Chemistry·Avery T Luedtke, Tom Autrey
Feb 18, 2012·The Journal of Physical Chemistry. a·Robert L SamsThomas A Blake

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