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 (4)

A study of the dynamics and structure of the dielectric anomaly within the molecular solid TEA(TCNQ)2 (2022)
Journal Article
Berlie, A., Terry, I., Szablewski, M., Telling, M., Apperley, D., Hodgkinson, P., & Zeller, D. (2022). A study of the dynamics and structure of the dielectric anomaly within the molecular solid TEA(TCNQ)2. Physical Chemistry Chemical Physics, 24(12), 7481-7492. https://doi.org/10.1039/d2cp00142j

With rising interest in organic-based functional materials, it is important to understand the nature of magnetic and electrical transitions within these types of systems. One intriguing material is triethylammonium bis-7,7,8,8-tetracyanoquinodimethan... Read More about A study of the dynamics and structure of the dielectric anomaly within the molecular solid TEA(TCNQ)2.

Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum (2012)
Journal Article
Apperley, D. C., Batsanov, A. S., Clark, S. J., Harris, R. K., Hodgkinson, P., & Jochym, D. B. (2012). Computation of magnetic shielding to simultaneously validate a crystal structure and assign a solid-state NMR spectrum. Journal of Molecular Structure, 1015, 192-201. https://doi.org/10.1016/j.molstruc.2011.10.024

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

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.