UC Spark

Associate Professor Robert George Archibald Remington Maclagan

Chemistry
Phone: +64 3 364 2987 ext. 6456
 Office: Chemistry 636

Fields of Research

  • Computational chemistry
  • Theoretical chemistry

Researcher Summary

Research interests include computational chemistry in general: quantum chemistry, particularly the ab initio calculation of the energies, structures and vibrational frequencies of molecular systems of interest to experimental colleagues including ion molecule and radical-radical reactions; the ab initio calculation of scattering cross sections of electrons and ions with molecules; the ab initio calculation of gas phase transport properties; the application of the Valence-Bond approach to the study of the electronic structure of small molecules. Other interests include the history of the New Zealand Chemical Industry and chemical education, particularly in relation to the International Chemistry Olympiad.

Subject Area: Disciplines

Affiliations

Publications


  • Bull, J.N., Maclagan, R.G.A.R. and Tennant, W.C. (2011) First-Principle Calculations on the Microscopic 57Fe Electric-Field-Gradient Tensor of Ferrous Chloride Tetrahydrate: A Prototypical Mössbauer Species. The Journal of Physical Chemistry A 115(38): 10655-10663. http://dx.doi.org/10.1021/jp206218g. (Journal Article)
  • Bull, J.N., Maclagan, R.G.A.R., Fitchett, C.M. and Tennant, W.C. (2010) A new isomorph of ferrous chloride tetrahydrate: A 57Fe Mössbauer and X-ray crystallography study. Journal of Physics and Chemistry of Solids 71(12): 1746-1753. http://dx.doi.org/10.1016/j.jpcs.2010.09.009. (Journal Article)
  • Bull, J.N., Maclagan, R.G.A.R. and Harland, P.W. (2010) Comment on "On the Electron Affinity of Nitromethane (CH3NO2)". Journal of Physical Chemistry A 114(30): 8018-8019. http://dx.doi.org/10.1021/jp103773v. (Journal Article)
  • Bull, J.N., Maclagan, R.G.A.R. and Harland, P.W. (2010) On the Electron Affinity of Nitromethane (CH3NO2). Journal of Physical Chemistry A 114(10): 3622-29. http://dx.doi.org/10.1021/jp9113317. (Journal Article)
  • Hastie, D.R., Gray, J., Langford, V.S., Maclagan, R.G.A.R., Milligan, D.B. and McEwan, M.J. (2010) Real-time measurement of peroxyacetyl nitrate using selected ion flow tube mass spectrometry. Rapid Communications in Mass Spectrometry 24(3): 343-348. http://dx.doi.org/10.1002/rcm.4400. (Journal Article)
  • Bull, J.N., Maclagan, R.G.A.R. and Harland, P.W. (2009) Orientation dependence of the Na + CH3NO2 charge-transfer reaction. Molecular Physics 107(8-12): 1123-1137. http://dx.doi.org/10.1080/00268970902755017. (Journal Article)
  • Bull, J.N., Harland, P.W. and Maclagan, R.G.A.R. (2007) Ab Initio Calculations on the Orientation Dependence of Ion Molecule and Molecular Beam Reactions. Beijing, China: 3rd Asian Pacific Conference on Theoretical & Computational Chemistry, 22-26 Sep 2007. (Conference Contribution - Oral presentation)
  • Butchard, J.R., Curnow, O.J., Garrett, D.J. and Maclagan, R.G.A.R. (2006) Structure of a Discrete Dichloride Hexahydrate Cube as a Tris(diisopropylamino)cyclopropenium Salt. Angewandte Chemie International Edition 45(45): 7550-7553. http://dx.doi.org/10.1002/anie.200603547. (Journal Article)
  • Maclagan, R.G.A.R. (2006) The Potential Surfaces for Some Reactions where Spin is not Conserved. Kyoto, Japan: XIIth International Congress of Quantum Chemistry (ICQC), 21-26 May 2006. http://sbchema.sbchem.kyoto-u.ac.jp/XII-ICQC2006/. (Conference Contribution - Poster presentation)
  • Maclagan, R.G.A.R. (2005) Ab-initio study of OCCS, OCCS+ and related species. Journal of Molecular Structure: THEOCHEM 713: 107-111. doi:10.1016/j.theochem.2004.09.051. (Journal Article)
  • Maclagan, R.G.A.R. (2005) Pi-pi interactions in the pyridine dimer and related heterocyclic dimers. Sydney, Australia: Connect 2005, 12th Royal Australian Chemical Institute (RACI) Convention, 3-7 Jul 2005. http://www.pco.com.au/connect2005/Connect_timetable_+_venues.pdf. (Conference Contribution - Oral presentation)
  • Francis, G.J., Wilson, P.F., Maclagan, R.G.A.R., Freeman, C.G., Meot-Ner, M. and McEwan, M.J. (2004) Ionic Reactions between Formaldehyde and Hydrocarbons. H2 Transfer as a Hydrogenation Mechanism in Astrochemistry. Journal of Physical Chemistry A 108(37): 7548-7553. doi:10.1021/jp048128g. (Journal Article)
  • Maclagan, R.G.A.R., Malardier-Jugroot, C., Whitehead, M.A. and Lever, M. (2004) Theoretical Studies of the Interaction of Water with Compensatory and Noncompensatory Solutes for Proteins. Journal of Physical Chemistry A 108(13): 2514-2519. doi:10.1021/jp0363085 S1089-5639(03)06308-4. (Journal Article)
  • Maclagan, R.G.A.R. (2003) Orientation dependence of the reaction of K + CH3CN. Chemical Physics Letters 373(5-6): 586-590. doi:10.1016/S0009-2614(03)00652-3. (Journal Article)
  • Maclagan, R.G.A.R. (2002) Chemistry Enrolments in New Zealand Secondary Schools - 25 years of change. Chemistry in New Zealand 66(2): 45-47. (Journal Article)
  • Maclagan, R.G.A.R. (2002) Chemistry Enrolments in New Zealand Secondary Schools - 25 Years of Change. Chem NZ (New Zealand Institute of Chemistry) 89: 16-21. (Journal Article)
  • Maclagan, R.G.A.R. (2001) Ab initio calculations on [Pt–O–H] systems. Journal of Molecular Structure: THEOCHEM 536(2-3): 117-122. doi:10.1016/S0166-1280(00)00616-3. (Journal Article)
  • Lever, M., Blunt, J.W. and Maclagan, R.G.A.R. (2001) Some ways of looking at compensatory kosmotropes and different water environments. Comparative Biochemistry and Physiology - Part A: Molecular & Integrative Physiology 130(3): 471-486. doi:10.1016/S1095-6433(01)00416-0. (Journal Article)
  • Milligan, D.B., Freeman, C.G., Maclagan, R.G.A.R., McEwan, M.J., Wilson, P.F. and Anicich, V.G. (2001) Termolecular ion–molecule reactions in Titan’s atmosphere. II: the structure of the association adducts of HCNH+ with C2H2 and C2H4. Journal of the American Society for Mass Spectrometry 12(5): 557-564. doi:10.1016/S1044-0305(01)00215-X. (Journal Article)
  • Maclagan, R.G.A.R. (2000) G.N. Lewis (1875-1946). Chem NZ (New Zealand Institute of Chemistry) 78: 35-38. (Journal Article)
  • Maclagan, R.G.A.R., Viehland, L.A., Dickinson, A.S., Viehland, L.A. and Dickinson, A.S. (1999) Ab Initio calculation of the gas phase ion mobility of CO+ ions in He.. J. Phys B: at Mol. Opt. Phys 32(20): 4947--55. (Journal Article)
  • Fairley, D.A., Milligan, D.B., Wheadon, L.M., Freeman, C.G., Maclagan, R.G.A.R. and McEwan, M.J. (1999) Flow tube and theoretical study of proton transfer reactions of C3H5+ ions.. Int. J. Mass Spectrometry 185/186/187: 253--262. (Journal Article)
  • Maclagan, R.G.A.R. (1999) Nobel Prize in Chemistry 1998. Chem NZ 1999(74): 6--8. (Journal Article)
  • Thompson, A.E., Maclagan, R.G.A.R. and Harland, P.W. (1999) The ab initio calculation of the gas phase ion mobility of Na+ in N2.. Chem. Phys 248: 127--35. (Journal Article)
  • Maclagan, R.G.A.R. and Scuseria, G.E. (1998) Ab initio calculations on Met-Cars: a comparison of different levels of theory on model compounds. Advances in Metal and Semiconductor Clusters: 253--61. (Chapter in Book)
  • Fairley, D.A., Scott, G.B.I., Milligan, D.B., Maclagan, R.G.A.R. and McEwan, M.J. (1998) SIFDT study of the S02+/H2 H-atom abstraction reaction. Int. J. Mass Spectrom. Ion Phys 1998(172): 79--87. (Journal Article)
  • Maclagan, R.G.A.R., Neiuwenhuyzen, M., Wilkins, C.J. and Williamson, B.E. (1998) Structural study of the cyclic chlorosiloxanes and chlorosilathiones. J. Chem. Soc., Dalton Trans. : 2697--701. (Journal Article)
  • Maclagan, R.G.A.R. and Scuseria, G.E. (1997) An ab initio study of CrC: a comparison of different levels of theory including density functional methods.. J. Chem. Phys. 106: 1491-1494. (Journal Article)
  • Fairley, D.A., Scott, G.B.I., Freeman, C.G., McEwan, M.J. and Maclagan, R.G.A.R. (1997) C2H7O+ potential surface and ion-molecule association between H3O+ and C2H4. J. Phys. Chem. A. 101: 2848-2851. (Journal Article)
  • Vallance, C., Maclagan, R.G.A.R. and Harland, P.W. (1997) Ionization surfaces for small molecules.. J. Phys. Chem. A 1997(101): 3505-8. (Journal Article)
  • Coxon, J.M., MacLagan, R.G.A.R., Rauk, A., Thorpe, A.J. and Whalen, D. (1997) Rearrangement of protonated propene oxide to protonated propanal. J. Am. Chem. Soc 119: 4712-8. (Journal Article)
  • Maclagan, R.G.A.R. (1997) Trends in Physics enrolments in New Zealand secondary schools. ANZ Physicist 1997(34): 98--101. (Journal Article)