Molecular dynamics and structures of amine boranes of the type R3N.BH3. I. X-ray investigation of H3N.BH3at 295K and 110K

Hoon, C F; Reynhardt, E. C.

doi:10.1088/0022-3719/16/32/007

Cited by 87 publications

(92 citation statements)

References 15 publications

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“…All three nuclei are expected to relax entirely by the quadrupolar mechanism (3 1). Under conditions of extreme narrowing the relaxation rate for a quadrupolar nucleus of spin I is given by [ I ] , where 7, is the integral of the reorientational correlation function, -q is the asymmetry parameter, and x is the quadrupolar coupling constant. The quadrupolar coupling constant is proportional to the quadrupolar moment, Q, which is a nuclear property, and the electric field gradient, q,,, at the nucleus, which is a molecular property.…”

Section: Theorymentioning

confidence: 99%

“…The temperature dependence of the "B spin-lattice relaxation time is given by eq. [7], where the numbers in parentheses are standard deviations obtained from a linear regression analysis. The slope corresponds to an activation energy for molecular reorientation of 12.0 2 0.3 kJ/mol.…”

Section: Boron-] I Relaxationmentioning

confidence: 99%

“…Analyses of these spectra have yielded the gasphase geometry, dipole moment, and barrier to internal rotation (3,4). Three crystal structure investigations have been reported (5)(6)(7). The most recent (7) suggests that there is an order-disorder phase transition in solid BH,NH, at 225 K.…”

Section: Introductionmentioning

confidence: 99%

“…Three crystal structure investigations have been reported (5)(6)(7). The most recent (7) suggests that there is an order-disorder phase transition in solid BH,NH, at 225 K.…”

Section: Introductionmentioning

confidence: 99%

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Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH₃NH₃

Penner¹,

Daleman²,

Custodio³

1992

Can. J. Chem.

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. Can. J. Chem. 70, 2420 (1 992). The "B, "B, and I4N spin-lattice relaxation times (TI) for aqueous solutions of BH,NH, were measured by NMR spectroscopy. The results of this investigation are consistent with the nuclear quadrupolar coupling constants reported in previous nuclear quadrupolar resonance and microwave studies. The activation energy associated with rotational reorientation of BH3NH3 in aqueous solution is 1 1.7 * 0.6 kJ/mol. Electric field gradients were calculated at various levels of ab initio molecular orbital theory, in order to obtain theoretical "N and "B quadrupolar coupling constants. At

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Section: Theorymentioning

confidence: 99%

Section: Boron-] I Relaxationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…Three crystal structure investigations have been reported (5)(6)(7). The most recent (7) suggests that there is an order-disorder phase transition in solid BH,NH, at 225 K.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH₃NH₃

Penner¹,

Daleman²,

Custodio³

1992

Can. J. Chem.

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“…It transforms from the disordered I4mm structure to the ordered orthorhombic (Pmn2 1 ) structure at the temperature of ~ 225 K [69,70,71,72]. The transition temperature from disordered tetragonal (I4mm) structure to the ordered orthorhombic (Pmn2 1 ) structure increases with pressure, which indicates the Clapeyron slope is positive [73].…”

Section: High Pressure Studies Of Hydrogen Storage Materialsmentioning

confidence: 99%

High Pressure and Low Temperature Study of Ammonia Borane and Lithium Amidoborane

Najiba¹

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During this dissertation, Raman spectroscopic study of lithium amidoborane has been carried out at high pressure in a diamond anvil cell. It has been identified that there is no dihydrogen bond in the lithium amidoborane structure, whereas dihydrogen bond is the characteristic bond of the parent compound ammonia borane. At high pressure up to 15 viii GPa, Raman spectroscopic study indicates two phase transformations of lithium amidoborane, whereas synchrotron X-ray diffraction data indicates only one phase transformation.Pressure and temperature has a significant effect on the structural stability of ammonia borane. This dissertation explored the phase transformation behavior of ammonia borane at high pressure and low temperature using in situ Raman spectroscopy.The P-T phase boundary between the tetragonal (I4mm) and orthorhombic (Pmn2 1

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Raman Spectroscopy of Ammonia Borane at Low Temperature and High Pressure

Najiba¹,

Chen²,

Drozd³

et al. 2012

Energy Technology 2012

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Molecular dynamics and structures of amine boranes of the type R₃N.BH₃. I. X-ray investigation of H₃N.BH₃at 295K and 110K

Cited by 87 publications

References 15 publications

Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH₃NH₃

Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH₃NH₃

High Pressure and Low Temperature Study of Ammonia Borane and Lithium Amidoborane

Raman Spectroscopy of Ammonia Borane at Low Temperature and High Pressure

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Molecular dynamics and structures of amine boranes of the type R3N.BH3. I. X-ray investigation of H3N.BH3at 295K and 110K

Cited by 87 publications

References 15 publications

Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH3NH3

Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH3NH3

High Pressure and Low Temperature Study of Ammonia Borane and Lithium Amidoborane

Raman Spectroscopy of Ammonia Borane at Low Temperature and High Pressure

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Product

Resources

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Molecular dynamics and structures of amine boranes of the type R₃N.BH₃. I. X-ray investigation of H₃N.BH₃at 295K and 110K

Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH₃NH₃

Boron-11, boron-10, and nitrogen-14 NMR relaxation rates and quadrupole coupling constants in BH₃NH₃