Dr Paul Hodgkinson
(email at email@example.com)
NMR in the solid-state can provide detailed information on structure and dynamics in solid materials. Our research combines the development and evaluation of new techniques with applications to particular chemical problems, bridging the connection between the fast-moving world of methodological development and practical application. We have an excellent range of facilities, based around two dedicated solid-state NMR spectrometers: a state-of-the-art 500 MHz machine, supported by a 200 MHz system for routine work. Research projects can be largely experimental, largely theoretical/computational, or, more typically, a mix of experiment and computation.
Developments in solid-state and liquid crystal NMR of small molecules
Advances in hardware and methodology allow many of the elegant techniques of solution-state NMR to be applied to solid samples (e.g. the use of J couplings and indirect detection). We collaborate with a number of pharmaceutical companies (current sponsors include AstraZeneca and GlaxoSmithKline) to develop experimental techniques suitable for the study of pharmaceutical systems e.g. improving the sensitivity of 15N NMR to allow drug molecules to be characterised in formulated products, or characterizing the hydrogen-bonding in different polymorphs of the same substance.
At a more fundamental level, we have long-standing interests in the study of condensed phases with relatively high mobility, such as plastic and liquid crystals. Theories and experiments can be tested on these systems without inconvenient effects of intermolecular interactions. This allows to characterise subtle NMR phenomena that are difficult to identify in classic solid-state NMR (see right).
Structure and dynamics in inorganic systems
In joint work with the group of Dr. John Evans, we apply solid-state NMR of the study of inorganic framework materials. Characterisation of the structure of these materials by (powder) diffraction techniques alone is difficult, but combining the local information on structure and dynamics from multi-nuclear NMR (e.g. 17O, 31P, 183W) with the long-range structural information from diffraction studies, provide a much fuller understanding of these complex materials. A recent project has used 17O NMR to study the dynamics of oxygen motion in ZrW2O8: solid-state NMR is only technique that allows to both quantify the dynamics and identify its chemical nature. We are currently exploring how solid-state NMR, powder XRD and first principles calculations can be fully integrated to solve increasingly complex structural problems.
For more information on current research projects and recent publications visit the Solid-State NMR Group web pages.
Edited works: contributions
- Hodgkinson, Paul (2010). High-Resolution H-1 NMR Spectroscopy of Solids. In ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 72. Webb, GA 72: 185-223.
Journal papers: academic
- Skotnicki, Marcin, Aguilar, Juan A., Pyda, Marek & Hodgkinson, Paul (2015). Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry. Pharmaceutical Research 32(2): 414-429.
- Frantsuzov, Ilya, Ernst, Matthias, Brown, Steven P. & Hodgkinson, Paul (2015). Simulating spin dynamics in organic solids under heteronuclear decoupling. Solid State Nuclear Magnetic Resonance
- Bērziņš, A. & Hodgkinson, P. (2015). Solid-state NMR and computational investigation of solvent molecule arrangement and dynamics in isostructural solvates of droperidol. Solid State Nuclear Magnetic Resonance 65: 12-20.
- Dračínský, Martin & Hodgkinson, Paul (2015). Solid-state NMR studies of nucleic acid components. RSC Advances 5(16): 12300-12310.
- Dračínský, M, Šála, M & Hodgkinson, P (2014). Dynamics of water molecules and sodium ions in solid hydrates of nucleotides. CrystEngComm 16(29): 6756-6764.
- Dračínský, Martin & Hodgkinson, Paul (2014). Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics. Chemistry - A European Journal 20(8): 2201-2207.
- Dračínský, Martin & Hodgkinson, Paul (2013). A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters. CrystEngComm 15(43): 8705-8712.
- Apperley, D , Markwell, AF , Frantsuzov, I Ilott, AJ Harris, RK & Hodgkinson, P (2013). NMR characterisation of dynamics in solvates and desolvates of formoterol fumarate. Physical Chemistry Chemical Physics 15(17): 6422-6430.
- Ilott, Andrew J., Palucha, Sebastian, Hodgkinson, Paul & Wilson, Mark R. (2013). Well-Tempered Metadynamics as a Tool for Characterizing Multi-Component, Crystalline Molecular Machines. Journal of Physical Chemistry B 117(40): 12286-12295.
- Byard, Stephen, Abraham, Anuji, Boulton, Paul J. T., Harris, Robin K. & Hodgkinson, Paul (2012). A multi-technique approach to the study of structural stability and desolvation of two unusual channel hydrate solvates of finasteride. JOURNAL OF PHARMACEUTICAL SCIENCES 101(1): 176-186.
- Kleeberg, Christian, Crawford, Andrew G., Batsanov, Andrei S., Hodgkinson, Paul, Apperley, David C., Cheung, Man Sing, Lin, Zhenyang & Marder, Todd B. (2012). Spectroscopic and Structural Characterization of the CyNHC Adduct of B(2)pin(2) in Solution and in the Solid State. JOURNAL OF ORGANIC CHEMISTRY 77(1): 785-789.
- Ilott, AJ Palucha, S, Batsanov, AS , Harris, KDM Hodgkinson, P & Wilson, MR (2011). Structural Properties of Carboxylic Acid Dimers Confined within the Urea Tunnel Structure: An MD Simulation Study. The Journal of Physical Chemistry B 115(12): 2791–2800.
- Barrow, Nathan S., Yates, Jonathan R., Feller, Steven A., Holland, Diane, Ashbrook, Sharon E., Hodgkinson, Paul & Brown, Steven P. (2011). Towards homonuclear J solid-state NMR correlation experiments for half-integer quadrupolar nuclei: experimental and simulated B-11 MAS spin-echo dephasing and calculated (2)J(BB) coupling constants for lithium diborate. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13(13): 5778-5789.
- Harris, Robin K., Hodgkinson, Paul, Zorin, Vadim, Dumez, Jean-Nicolas, Elena-Herrmann, Benedicte, Emsley, Lyndon, Salager, Elodie & Stein, Robin S. (2010). Computation and NMR crystallography of terbutaline sulfate. MAGNETIC RESONANCE IN CHEMISTRY 48(1): S103-S112.
- Zorin, Vadim E., Ernst, Matthias, Brown, Steven P. & Hodgkinson, Paul (2008). Insights into homonuclear decoupling from efficient numerical simulation: Techniques and examples. JOURNAL OF MAGNETIC RESONANCE 192(2): 183-196.
- Othman, Abdullah, Harris, Robin K., Hodgkinson, Paul, Christopher, Elizabeth A. & Lancaster, Robert W. (2008). Structural characterisation of two pharmaceutically important steroids by solid-state NMR. NEW JOURNAL OF CHEMISTRY 32(10): 1796-1806.
- Harris, Robin K., Hodgkinson, Paul, Pickard, Chris J., Yates, Jonathan R. & Zorin, Vadirn (2007). Chemical shift computations on a crystallographic basis: some reflections and comments. MAGNETIC RESONANCE IN CHEMISTRY 45(S): S174-S186.
- Zorin, Vadirn E., Elena, Benedicte, Lesage, Anne, Emsley, Lyndon & Hodgkinson, Paul (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.
- Pham, Tran N., Griffin, John M., Masiero, Stefano, Lena, Stefano, Gottarelli, Giovanni, Hodgkinson, Paul, Fillip, Claudiu & Brown, Steven 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.
- Othman, Abdullah, Evans, John S. O., Evans, Ivana Radosavljevic, Harris, Robin K. & Hodgkinson, Paul (2007). Structural study of polymorphs and solvates of finasteride. JOURNAL OF PHARMACEUTICAL SCIENCES 96(5): 1380-1397.
- Hodgkinson, P. & Hampson, M.R. (2006). Quantitative analysis of 17O exchange and T1 relaxation data Application to zirconium tungstate. Solid state nuclear magnetic resonance 30(2): 98-105.
- Gobetto, R, Nervi, C, Chierotti, MR, Braga, D, Maini, L, Grepioni, F, Harris, RK & Hodgkinson, P (2005). Hydrogen bonding and dynamic behaviour in crystals and polymorphs of dicarboxylic-diamine adducts: A comparison between NMR parameters and X-ray diffraction studies. CHEMISTRY-A EUROPEAN JOURNAL 11(24): 7461-7471.