The University of Western Australia
Professor Mark Spackman
Chair of Discipline
Contact details
| Address | Chemistry The University of Western Australia (M313) 35 Stirling Highway CRAWLEY WA 6009 Australia |
|---|---|
| Phone | 6488 3140 |
| mark.spackman@uwa.edu.au |
Location
Room 411, Molecular and Chemical Sciences Building, Crawley campus
Biography
Mark Spackman received his BSc in chemical physics (1976) and PhD in theoretical chemistry (1980) from the University of Western Australia. After several years of postdoctoral studies he was appointed at the University of New England in 1987. Promoted to Professor in 1999, he has served terms as Convenor of Chemistry and Head of School at the University of New England. In 2003 he was awarded a five-year ARC Australian Professorial Fellowship (2004-2008), enabling him to focus full-time on his research for an extended period, and in 2004 he was appointed at the University of Western Australia.
Professor Spackman is active in a national and international professional capacity. He has been Secretary (1995-1997) and President (2001-2003) of the Society of Crystallographers in Australia & New Zealand, a member of the Australian Academy of Science National Committee for Crystallography (1994-2004, 2008-2011), and was a past member (1993-1998) and Chair (1999-2002) of the International Union of Crystallography Commission on Charge, Spin and Momentum Densities. He has also served as a member of the Australian Research Council Expert Advisory Committee on Physics, Chemistry and Geoscience (2002-2003) and is currently a Co-Editor of Acta Crystallographica Section B.
Professor Spackman has delivered numerous invited research lectures at recent international conferences: 20th Congress and General Assembly of the IUCr, Florence, Italy (2005); meeting of the British Crystallographic Association, Lancaster, UK (2006); Gordon Research Conference on Electron Distributions and Chemical Bonding, Massachusetts, USA (2007); ECDMV - 5th European Charge Density Meeting, Gravedona, Italy (2008); 21st Congress and General Assembly of the IUCr, Osaka, Japan (2008).
Professor Spackman is active in a national and international professional capacity. He has been Secretary (1995-1997) and President (2001-2003) of the Society of Crystallographers in Australia & New Zealand, a member of the Australian Academy of Science National Committee for Crystallography (1994-2004, 2008-2011), and was a past member (1993-1998) and Chair (1999-2002) of the International Union of Crystallography Commission on Charge, Spin and Momentum Densities. He has also served as a member of the Australian Research Council Expert Advisory Committee on Physics, Chemistry and Geoscience (2002-2003) and is currently a Co-Editor of Acta Crystallographica Section B.
Professor Spackman has delivered numerous invited research lectures at recent international conferences: 20th Congress and General Assembly of the IUCr, Florence, Italy (2005); meeting of the British Crystallographic Association, Lancaster, UK (2006); Gordon Research Conference on Electron Distributions and Chemical Bonding, Massachusetts, USA (2007); ECDMV - 5th European Charge Density Meeting, Gravedona, Italy (2008); 21st Congress and General Assembly of the IUCr, Osaka, Japan (2008).
Key research
- Research in the group is broadly focused on bridging the gap between theoretical and experimental determinations of molecular properties, and the use of tools and methods from computational chemistry to inform aspects of modern crystallography, especially crystal packing. The interaction with (and critical assessment of) experimental data and results is always a significant component of this research. Active projects currently span three main areas: (i) the extraction of physical and chemical information (especially molecular dipole moments, electric field gradients at nuclei, intermolecular interaction energies and, most recently, nonlinear optical (NLO) properties) from accurate X-ray diffraction data; (ii) the exploration and exploitation of a novel scheme devised recently for partitioning crystal space into molecular fragments - so-called Hirshfeld surfaces; (iii) novel computational approaches to the visualization and characterization of voids in molecular crystals through further development of our CrystalExplorer software, and through molecular dynamics calculations aimed at illuminating the connection between voids, molecular motions and bulk crystal properties.
Major research interests
- Computational chemistry
- Crystal structure analysis
- Theoretical chemistry
Qualifications
BSc PhD W.Aust., FRACI
Publications
Jayatilaka, D., Munshi, P., Turner, M.J., Howard, J.A.K., Spackman, M.A., Refractive indices for molecular crystals from the response of X-ray constrained Hartree-Fock wavefunctions, Chem. Phys. Lett. submitted (2008).
Spackman, M.A., Jayatilaka, D., Hirshfeld surface analysis, CrystEngComm, submitted (2008).
Munshi, P., Madsen, A.Ø., Spackman, M.A., Larsen, S., Destro, R.. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results, Acta Cryst. (2008) A64, 465-475.
Wood, P.A.. McKinnon, J.J.. Parsons, S., Pidcock, E., Spackman, M.A., Analysis of the compression of molecular crystal structures using Hirshfeld surfaces, CrystEngComm (2008) 10, 368-376.
Spackman, M.A.. McKinnon, J.J.. Jayatilaka, D.. Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals, CrystEngComm (2008) 10, 377-388.
Munshi, P., Skelton, B.W., McKinnon, J.J., Spackman, M.A., Polymorphism in 3-methyl-4-methoxy-4’-nitrostilbene (MMONS), a highly active NLO material, CrystEngComm (2008) 10, 197-206.
Dittrich, B., Spackman M.A., Can the interaction density be measured? The example of the non-standard amino acid sarcosine, Acta Cryst. (2007) A63, 426-436.
Spackman, M.A., Munshi, P., Dittrich, B., Dipole moment enhancement in molecular crystals from X-ray diffraction data, ChemPhysChem (2007) 8, 2051-2063.
Spackman, M.A., Munshi, P., Jayatilaka, D., The use of dipole lattice sums to estimate dipole moment enhancement in molecular crystals, Chem. Phys. Lett. (2007) 443, 87-91.
McKinnon, J.J., Spackman, M.A., Jayatilaka, D., Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces, Chem. Commun. (2007) 3814-3816.
Fabbiani, F.P.A., Byrne, L.T., Spackman, M.A., McKinnon, J.J., Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis, CrystEngComm (2007) 9, 728-731.
Dittrich, B., Munshi, P., Spackman, M.A., Re-determination, invariom model and multipole refinement of L-ornithine hydrochloride, Acta Cryst. (2007) B63, 505-509.
Clark, T.E., Makha, M., McKinnon, J.J., Sobolev, A.N., Spackman, M.A., Raston, C.L., Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chains, CrystEngComm (2007) 9, 566-569.
McKinnon, J.J., Fabbiani, F.P.A., Spackman, M.A., Comparison of polymorphic molecular crystal structures through Hirshfeld surface analysis, Cryst. Growth Des. (2007) 7, 755-769.
Parkin, A., Barr, G., Dong, W., Gilmore, C.J., Jayatilaka, D., McKinnon, J.J., Spackman, M.A., Wilson, C.C., Comparing entire crystal structures: Structural genetic fingerprinting, CrystEngComm (2007) 9, 648-652.
Spackman, M.A., Comment on the paper On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model, by Volkov, King, Coppens & Farrugia (2006), Acta Cryst. (2007) A63, 198-200.
Gibbs, G.V., Cox, D.F., Rosso, K.M., Ross, N.L., Downs, R.T., Spackman, M.A., Theoretical electron density distributions for Fe- and Cu-sulfide earth materials: A connection between bond length, bond critical point properties, local energy densities, and bonded interactions, J. Phys. Chem. B (2007) 111, 1923-1931.
Makha, M., McKinnon, J.J., Sobolev, A.N., Spackman, M.A., Raston, C.L., Controlling the confinement and alignment of fullerene C¬70 in p-substituted calix[5]arenes, Chem. Eur. J. (2007) 13, 3907-3912.
Whitten, A.E., Jayatilaka, D., Spackman, M.A., Effective molecular polarizabilities and crystal refractive indices estimated from X-ray diffraction data, J. Chem. Phys. (2006) 125, 174505.
Gibbs, G.V., Jayatilaka, D., Spackman, M.A., Cox, D.F., Rosso, K.M., Si-O bonded interactions in silicate crystals and molecules, J. Phys. Chem. A (2006) 110, 12678-12683.
Dittrich, B., Munshi, P., Spackman, M.A., Invariom-model refinement of L-valinol, Acta Cryst. (2006) C62, o633-o635.
Gibbs, G.V., Spackman, M.A., Jayatilaka, D., Rosso, K.M., Cox, D.F., Bond length and local energy density property connections for non-transition metal oxide-bonded interactions, J. Phys. Chem. A (2006) 110, 12259-12266.
Dittrich, B., Hübschle, C.B., Luger, P., Spackman, M.A., Introduction and validation of an invariom database for amino acid, peptide and protein molecules, Acta Cryst. (2006) D62, 1325-1335.
Whitten, A.E., Turner, P., Klooster, W.T., Piltz, R.O., Spackman, M.A., Re-assessment of large dipole moment enhancements in crystals: A detailed experimental and theoretical charge density analysis of 2-methyl-4-nitroaniline, J. Phys. Chem. A (2006) 110, 8763-8776.
Whitten, A.E., Spackman, M.A., Anisotropic displacement parameters for hydrogen atoms using an ONIOM approach, Acta Cryst. (2006) B62, 875-888.
Whitten, A.E., McKinnon, J.J., Spackman, M.A., Electric field-derived point charges to mimic the electrostatics in molecular crystals, J. Comput. Chem. (2006) 27, 1063-1070.
Dittrich, B., Strumpel, M., Schäfer, M., Spackman, M.A., Koritsanszky, T., Invarioms for improved absolute structure determination of light-atom crystal strcutures, Acta Cryst. (2006) A62, 217-223.
Whitten, A.E., Radford, C.J., McKinnon, J.J., Spackman, M.A., Dipole and quadrupole moments of molecules in crystals: A novel approach based on integration over Hirshfeld surfaces, J. Chem. Phys. (2006) 124, 074106.
Spackman, M.A., The use of the promolecular charge density to approximate the penetration contribution to intermolecular elextrostatic energies, Chem. Phys. Lett. (2006) 418, 158-162.
Spackman, M.A., Jiang, B., Groy, T.L., He, H., Whitten, A.E. & Spence, J.C.H., Phase measurement for accurate mapping of chemical bonds in acentric space groups, Phys. Rev. Lett. (2004) 95, 085502.
McKinnon, J.J., Spackman, M.A. and Mitchell, A.S., Novel tools for visualizing and exploring intermolecular interactions in molecular crystals, Acta Cryst. (2004) 60, 627-668.
Whitten, A.E., Dittrich, B., Spackman, M.A., Turner, P. and Brown, T.C., Charge density analysis of two polymorphs of antimony(III) oxide, Dalton Trans. (2004) 23-29.
Gibbs, G.V., Whitten, A.E., Spackman, M.A., Stimpfl, M., Downs, R.T. and Carducci, M.D., An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite, J. Phys. Chem. B (2003) 107, 12996-13006.
Selected Publications Before 2003
Spackman, M.A. and McKinnon, J.J., Fingerprinting intermolecular interactions in molecular crystals, CrystEngComm (2002) 4, 378-392.
McKinnon, J.J., Mitchell, A.S. and Spackman, M.A., Hirshfeld surfaces: A new tool for visualising and exploring molecular crystals, Chem. Eur. J. (1998) 4, 2136-2141.
Spackman, M.A. and Byrom, P.G., A novel definition of a molecule in a crystal, Chem. Phys. Lett. (1997) 267, 215-220.
Spackman, M.A. Potential-derived charges using a geodesic point selection method, J. Comp. Chem. (1996) 17, 1-18.
Spackman, M.A. Molecular electric moments from X-ray diffraction data, Chem. Rev. (1992) 92, 1769-1797.
Spackman, M.A., Weber, H.-P. and Craven,B.M. Energies of molecular interactions from Bragg diffraction data, J. Am. Chem. Soc. (1988) 110, 775-782.
Spackman, M.A. Atom-atom potentials via electron gas theory, J. Chem. Phys. (1986) 85, 6579-6586.
Spackman, M.A. A simple quantitative model of hydrogen bonding, J. Chem. Phys. (1986) 85, 6587-6601.
Spackman, M.A., Jayatilaka, D., Hirshfeld surface analysis, CrystEngComm, submitted (2008).
Munshi, P., Madsen, A.Ø., Spackman, M.A., Larsen, S., Destro, R.. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results, Acta Cryst. (2008) A64, 465-475.
Wood, P.A.. McKinnon, J.J.. Parsons, S., Pidcock, E., Spackman, M.A., Analysis of the compression of molecular crystal structures using Hirshfeld surfaces, CrystEngComm (2008) 10, 368-376.
Spackman, M.A.. McKinnon, J.J.. Jayatilaka, D.. Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals, CrystEngComm (2008) 10, 377-388.
Munshi, P., Skelton, B.W., McKinnon, J.J., Spackman, M.A., Polymorphism in 3-methyl-4-methoxy-4’-nitrostilbene (MMONS), a highly active NLO material, CrystEngComm (2008) 10, 197-206.
Dittrich, B., Spackman M.A., Can the interaction density be measured? The example of the non-standard amino acid sarcosine, Acta Cryst. (2007) A63, 426-436.
Spackman, M.A., Munshi, P., Dittrich, B., Dipole moment enhancement in molecular crystals from X-ray diffraction data, ChemPhysChem (2007) 8, 2051-2063.
Spackman, M.A., Munshi, P., Jayatilaka, D., The use of dipole lattice sums to estimate dipole moment enhancement in molecular crystals, Chem. Phys. Lett. (2007) 443, 87-91.
McKinnon, J.J., Spackman, M.A., Jayatilaka, D., Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces, Chem. Commun. (2007) 3814-3816.
Fabbiani, F.P.A., Byrne, L.T., Spackman, M.A., McKinnon, J.J., Solvent inclusion in the structural voids of form II carbamazepine: single-crystal X-ray diffraction, NMR spectroscopy and Hirshfeld surface analysis, CrystEngComm (2007) 9, 728-731.
Dittrich, B., Munshi, P., Spackman, M.A., Re-determination, invariom model and multipole refinement of L-ornithine hydrochloride, Acta Cryst. (2007) B63, 505-509.
Clark, T.E., Makha, M., McKinnon, J.J., Sobolev, A.N., Spackman, M.A., Raston, C.L., Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chains, CrystEngComm (2007) 9, 566-569.
McKinnon, J.J., Fabbiani, F.P.A., Spackman, M.A., Comparison of polymorphic molecular crystal structures through Hirshfeld surface analysis, Cryst. Growth Des. (2007) 7, 755-769.
Parkin, A., Barr, G., Dong, W., Gilmore, C.J., Jayatilaka, D., McKinnon, J.J., Spackman, M.A., Wilson, C.C., Comparing entire crystal structures: Structural genetic fingerprinting, CrystEngComm (2007) 9, 648-652.
Spackman, M.A., Comment on the paper On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model, by Volkov, King, Coppens & Farrugia (2006), Acta Cryst. (2007) A63, 198-200.
Gibbs, G.V., Cox, D.F., Rosso, K.M., Ross, N.L., Downs, R.T., Spackman, M.A., Theoretical electron density distributions for Fe- and Cu-sulfide earth materials: A connection between bond length, bond critical point properties, local energy densities, and bonded interactions, J. Phys. Chem. B (2007) 111, 1923-1931.
Makha, M., McKinnon, J.J., Sobolev, A.N., Spackman, M.A., Raston, C.L., Controlling the confinement and alignment of fullerene C¬70 in p-substituted calix[5]arenes, Chem. Eur. J. (2007) 13, 3907-3912.
Whitten, A.E., Jayatilaka, D., Spackman, M.A., Effective molecular polarizabilities and crystal refractive indices estimated from X-ray diffraction data, J. Chem. Phys. (2006) 125, 174505.
Gibbs, G.V., Jayatilaka, D., Spackman, M.A., Cox, D.F., Rosso, K.M., Si-O bonded interactions in silicate crystals and molecules, J. Phys. Chem. A (2006) 110, 12678-12683.
Dittrich, B., Munshi, P., Spackman, M.A., Invariom-model refinement of L-valinol, Acta Cryst. (2006) C62, o633-o635.
Gibbs, G.V., Spackman, M.A., Jayatilaka, D., Rosso, K.M., Cox, D.F., Bond length and local energy density property connections for non-transition metal oxide-bonded interactions, J. Phys. Chem. A (2006) 110, 12259-12266.
Dittrich, B., Hübschle, C.B., Luger, P., Spackman, M.A., Introduction and validation of an invariom database for amino acid, peptide and protein molecules, Acta Cryst. (2006) D62, 1325-1335.
Whitten, A.E., Turner, P., Klooster, W.T., Piltz, R.O., Spackman, M.A., Re-assessment of large dipole moment enhancements in crystals: A detailed experimental and theoretical charge density analysis of 2-methyl-4-nitroaniline, J. Phys. Chem. A (2006) 110, 8763-8776.
Whitten, A.E., Spackman, M.A., Anisotropic displacement parameters for hydrogen atoms using an ONIOM approach, Acta Cryst. (2006) B62, 875-888.
Whitten, A.E., McKinnon, J.J., Spackman, M.A., Electric field-derived point charges to mimic the electrostatics in molecular crystals, J. Comput. Chem. (2006) 27, 1063-1070.
Dittrich, B., Strumpel, M., Schäfer, M., Spackman, M.A., Koritsanszky, T., Invarioms for improved absolute structure determination of light-atom crystal strcutures, Acta Cryst. (2006) A62, 217-223.
Whitten, A.E., Radford, C.J., McKinnon, J.J., Spackman, M.A., Dipole and quadrupole moments of molecules in crystals: A novel approach based on integration over Hirshfeld surfaces, J. Chem. Phys. (2006) 124, 074106.
Spackman, M.A., The use of the promolecular charge density to approximate the penetration contribution to intermolecular elextrostatic energies, Chem. Phys. Lett. (2006) 418, 158-162.
Spackman, M.A., Jiang, B., Groy, T.L., He, H., Whitten, A.E. & Spence, J.C.H., Phase measurement for accurate mapping of chemical bonds in acentric space groups, Phys. Rev. Lett. (2004) 95, 085502.
McKinnon, J.J., Spackman, M.A. and Mitchell, A.S., Novel tools for visualizing and exploring intermolecular interactions in molecular crystals, Acta Cryst. (2004) 60, 627-668.
Whitten, A.E., Dittrich, B., Spackman, M.A., Turner, P. and Brown, T.C., Charge density analysis of two polymorphs of antimony(III) oxide, Dalton Trans. (2004) 23-29.
Gibbs, G.V., Whitten, A.E., Spackman, M.A., Stimpfl, M., Downs, R.T. and Carducci, M.D., An exploration of theoretical and experimental electron density distributions and SiO bonded interactions for the silica polymorph coesite, J. Phys. Chem. B (2003) 107, 12996-13006.
Selected Publications Before 2003
Spackman, M.A. and McKinnon, J.J., Fingerprinting intermolecular interactions in molecular crystals, CrystEngComm (2002) 4, 378-392.
McKinnon, J.J., Mitchell, A.S. and Spackman, M.A., Hirshfeld surfaces: A new tool for visualising and exploring molecular crystals, Chem. Eur. J. (1998) 4, 2136-2141.
Spackman, M.A. and Byrom, P.G., A novel definition of a molecule in a crystal, Chem. Phys. Lett. (1997) 267, 215-220.
Spackman, M.A. Potential-derived charges using a geodesic point selection method, J. Comp. Chem. (1996) 17, 1-18.
Spackman, M.A. Molecular electric moments from X-ray diffraction data, Chem. Rev. (1992) 92, 1769-1797.
Spackman, M.A., Weber, H.-P. and Craven,B.M. Energies of molecular interactions from Bragg diffraction data, J. Am. Chem. Soc. (1988) 110, 775-782.
Spackman, M.A. Atom-atom potentials via electron gas theory, J. Chem. Phys. (1986) 85, 6579-6586.
Spackman, M.A. A simple quantitative model of hydrogen bonding, J. Chem. Phys. (1986) 85, 6587-6601.
Funding received
ARC Discovery Grant and Australian Professorial Fellowship 2004-2008
ARC Discovery Grant 2008-2010, with Dr George Koutsantonis and Prof Bo lversen (Aarhus University, Denmark)
ARC Linkage International Grant 2008-2009, with A/Prof Dylan Jayatilaka and Prof Hans-Beat Bürgi (University of Bern, Switzerland)
ARC Discovery Grant 2009-2011
ARC Discovery Grant 2008-2010, with Dr George Koutsantonis and Prof Bo lversen (Aarhus University, Denmark)
ARC Linkage International Grant 2008-2009, with A/Prof Dylan Jayatilaka and Prof Hans-Beat Bürgi (University of Bern, Switzerland)
ARC Discovery Grant 2009-2011
Memberships
Society of Crystallographers Australia and New Zealand
Honours and awards
Finalist for the Australian Museum 2008 Eureka Prize for Scientific Research
Teaching
Prof Spackman is the Honours Co-ordinator for Chemistry and Nanotechnology.
He co-supervises Alexandra Nemkevich (PhD) with Dr Ben Corry
He co-supervises Alexandra Nemkevich (PhD) with Dr Ben Corry
Current projects
ARC funding was awarded (2004-2008) for a project involving estimation of nonlinear optical (NLO) properties of important NLO organic molecular crystals from X-ray diffraction data. This project has developed and implemented innovative approaches in the charge density analysis of high-resolution, low-temperature single-crystal X-ray diffraction data, and obtained in-crystal estimates of the electronic part of molecular (hyper)polarisabilities and related bulk susceptibilities. This research exploited advances in CCD technology for X-ray data collection, procedures for electron density and wavefunction fitting, and analysis of molecular dynamics in crystals. Outcomes so far include insights into dipole moment enhancement due to hydrogen bonding and other crystal field effects [65, 69, 84, 85], investigation of approaches for estimating anisotropic displacement parameters for hydrogen atoms [68, 90], and polarizabilities and refractive indices obtained from wavefunction fitting to X-ray data [74, 92]. Results on hyperpolarizabilities and related susceptibilities are in preparation for publication.
ARC funding (2005-2008) has also supported recent work related to the development of computational tools based on Hirshfeld surfaces has focused on using the fingerprint plots to quantitatively compare crystal structures [78], treating disorder and polymorphism [79, 87], breaking down the surface and fingerprint plots [83], and mapping the ab initio electrostatic potential [88]. Full details and up to date results from exciting work can be found on our web site.
More recent ARC funding support (2008-2010) underwrites a collaborative project with George Koutsantonis (UWA) and Bo Iversen (Aarhus, Denmark) studying intermolecular interactions and the properties of host-guest systems in the solid state, particularly organic clathrates and complexes formed by small molecules interacting with crown ethers, calixarenes, molecular tweezers and cages. This will be accomplished by exploiting the techniques of modern experimental charge density analysis using highly accurate X-ray diffraction data, complementary neutron diffraction experiments, quantum chemical calculations and computer graphics. A particular focus of the charge density analyses will be the polarization and dipole moment of guest molecules as a function of the changing electrostatic nature of the host systems.
Prof Spackman has links to research groups all over the world, including the US, Denmark, Switzerland, Italy and the United Kingdom. His collaborators within UWA are:
A/Prof Dylan Jayatilaka- development of novel computational tools for crystal engineering; nonlinear optical properties from experimental charge density studies
Dr Ben Corry- molecular dynamics studies of molecular crystals
Dr George Koutsantonis- experimental charge density studies of supramolecular host-guest complexes
ARC funding (2005-2008) has also supported recent work related to the development of computational tools based on Hirshfeld surfaces has focused on using the fingerprint plots to quantitatively compare crystal structures [78], treating disorder and polymorphism [79, 87], breaking down the surface and fingerprint plots [83], and mapping the ab initio electrostatic potential [88]. Full details and up to date results from exciting work can be found on our web site.
More recent ARC funding support (2008-2010) underwrites a collaborative project with George Koutsantonis (UWA) and Bo Iversen (Aarhus, Denmark) studying intermolecular interactions and the properties of host-guest systems in the solid state, particularly organic clathrates and complexes formed by small molecules interacting with crown ethers, calixarenes, molecular tweezers and cages. This will be accomplished by exploiting the techniques of modern experimental charge density analysis using highly accurate X-ray diffraction data, complementary neutron diffraction experiments, quantum chemical calculations and computer graphics. A particular focus of the charge density analyses will be the polarization and dipole moment of guest molecules as a function of the changing electrostatic nature of the host systems.
Prof Spackman has links to research groups all over the world, including the US, Denmark, Switzerland, Italy and the United Kingdom. His collaborators within UWA are:
A/Prof Dylan Jayatilaka- development of novel computational tools for crystal engineering; nonlinear optical properties from experimental charge density studies
Dr Ben Corry- molecular dynamics studies of molecular crystals
Dr George Koutsantonis- experimental charge density studies of supramolecular host-guest complexes
Research profile
