Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene

Robbins, A.J.; Ng, W.T.K.; Jochym, D.; Keal, T.W.; Clark, S.J.; Tozer, D.J.; Hodgkinson, P.

doi:10.1039/b701291h

All Outputs (6)

On the orientational dependence of resolution in H-1 solid-state NMR, and its role in MAS, CRAMPS and delayed-acquisition experiments (2007)
Journal Article
Zorin, V. E., Elena, B., Lesage, A., Emsley, L., & Hodgkinson, P. (2007). On the orientational dependence of resolution in H-1 solid-state NMR, and its role in MAS, CRAMPS and delayed-acquisition experiments. Magnetic Resonance in Chemistry, 45(S), S93-S100. https://doi.org/10.1002/mrc.2108

Chemical shift computations on a crystallographic basis: some reflections and comments (2007)
Journal Article
Harris, R. K., Hodgkinson, P., Pickard, C. J., Yates, J. R., & Zorin, V. (2007). Chemical shift computations on a crystallographic basis: some reflections and comments. Magnetic Resonance in Chemistry, 45(S), S174-S186. https://doi.org/10.1002/mrc.2132

Quantifying hydrogen-bonding strength: the measurement of (2h)J(NN) couplings in self-assembled guanosines by solid-state (15)N spin-echo MAS NMR (2007)
Journal Article
Pham, T. N., Griffin, J. M., Masiero, S., Lena, S., Gottarelli, G., Hodgkinson, P., …Brown, S. P. (2007). Quantifying hydrogen-bonding strength: the measurement of (2h)J(NN) couplings in self-assembled guanosines by solid-state (15)N spin-echo MAS NMR. Physical Chemistry Chemical Physics, 9(26), 3416-3423. https://doi.org/10.1039/b703513f

Using O-17 solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials (2007)
Journal Article
Soleilhavoup, A., Hampson, M. R., Clark, S. J., Evans, J. S., & Hodgkinson, P. (2007). Using O-17 solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials. Magnetic Resonance in Chemistry, 45(S), S144-S155. https://doi.org/10.1002/mrc.2128

Structural study of polymorphs and solvates of finasteride (2007)
Journal Article
Othman, A., Evans, J. S., Evans, I. R., Harris, R. K., & Hodgkinson, P. (2007). Structural study of polymorphs and solvates of finasteride. Journal of Pharmaceutical Sciences, 96(5), 1380-1397. https://doi.org/10.1002/jps.20940

Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene (2007)
Journal Article
Robbins, A., Ng, W., Jochym, D., Keal, T., Clark, S., Tozer, D., & Hodgkinson, P. (2007). Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene. Physical Chemistry Chemical Physics, 9(19), 2389-2396. https://doi.org/10.1039/b701291h

Advances in solid-state NMR methodology and computational chemistry are applied to the 19F NMR of solid octafluoronaphthalene. It is demonstrated experimentally, and confirmed by density functional theory (DFT) calculations, that the spectral resolut... Read More about Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene.