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Professor Leo Radom, FAA


Contact Details

ARC Australian Professorial Fellow
Room 309
School of Chemistry, Building F11
The University of Sydney, NSW, 2006, Australia
E: leo.radom@sydney.edu.au
T: +61-2-9351-2733
F: +61-2-9351-3329
W: http://groups.chem.usyd.edu.au/radom/

Career Profile

  • BSc (Hons) (1965), MSc (1966), PhD (1969) University of Sydney
  • Postdoctoral Fellow, Carnegie-Mellon University, USA, 1969-1972
  • QE II Fellow, Research School of Chemistry, ANU, 1972-1974
  • Fellow, Senior Fellow, Professorial Fellow, Professor, ANU, 1974- 2003
  • Professor, University of Sydney, 2003-

Awards

  • HG Smith Medal (1988)
  • Election to the Australian Academy of Science (1988)
  • Election to the International Academy of Quantum Molecular Science (1988)
  • Schrödinger Medal (1994)
  • Centenary Medal (2003)
  • Fukui Medal (2006)
  • David Craig Medal (2008)
  • RACI Physical Chemistry Division Medal (2010)

Areas of Interest

  • Computational quantum chemistry
  • Free radical chemistry
  • Oxidative damage in biological systems
  • Enzyme-catalyzed reactions
  • Theoretical thermochemistry
  • Development of improved theoretical procedures
  • Chemistry of alkali and alkaline earth metals
  • Hydrogenation
  • Hydrogen bonding
  • Gas-phase ion chemistry

Research

My research group carries out research in the general area of computational quantum chemistry. We use computer calculations to investigate the structures of molecules and the mechanism of reactions in which they are involved. There is particular emphasis on the areas noted above.

Publications (2009 to 2013)

  1. Chan, B and Radom, L. Hierarchy of relative bond dissociation enthalpies and their use to efficiently compute accurate absolute bond dissociation enthapies for C–H, C–C, and C–F bonds. The Journal of Physical Chemistry A, 117 (17), 3666-3675, 2013. DOI: 10.1021/jp401248r

  2. Goerigk, L; Karton, A; Martin, JML and Radom, L. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics, 15 (19), 7028-7031, 2013. DOI: 10.1039/c3cp00057e

  3. Karton, A; Chan, B; Raghavachari, K and Radom, L. Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. The Journal of Physical Chemistry A, 117 (8), 1834-1842, 2013. DOI: 10.1021/jp312585r

  4. O'Reilly, RJ; Karton, A and Radom, L. Effect of substituents on the preferred modes of one-electron reductive cleavage of N−Cl and N−Br bonds. The Journal of Physical Chemistry A, 117 (2), 460-472, 2013. DOI: 10.1021/jp310048f

  5. Chan, B; Gill, PMW and Radom, L. Performance of gradient-corrected and hybrid density functional theory: Role of the underlying local density approximation and the gradient correction. Journal of Chemical Theory and Computation, 8 (12), 4899-4906, 2012. DOI: 10.1021/ct300603d

  6. Morris, M; Chan, B and Radom, L. Heteroatomic deprotonation of substituted methanes and methyl radicals: Theoretical insights into structure, stability, and thermochemistry. The Journal of Physical Chemistry A, 116 (50), 12381-12387, 2012. DOI: 10.1021/jp3101927

  7. Karton, A; O'Reilly, RJ; Pattison, DI; Davies, MJ and Radom, L. Computational design of effective, bioinspired HOCI antioxidants: The role of intramolecular CI+ and H+ shifts. Journal of the American Chemical Society, 134 (46), 19240-19245, 2012. DOI: 10.1021/ja309273n

  8. Chan, B and Radom, L. W1X-1 and W1X-2: W1-quality accuracy with an order of magnitude reduction in computational cost. Journal of Chemical Theory and Computation, 8 (11), 4259-4269, 2012. DOI: 10.1021/ct300632p

  9. Chan, B; O'Reilly, RJ; Easton, CJ and Radom, L. Reactivities of amino acid derivatives toward hydrogen abstraction by CI• and OH•. The Journal of Organic Chemistry, 77 (21), 9807-9812, 2012. DOI: 10.1021/jo3021538

  10. Menon, AS; Bally, T and Radom, R. Influence of connector groups on the interactions of substitutents with carbon-centered radicals. The Journal of Physical Chemistry A, 116 (41), 10203-10208, 2012. DOI: 10.1021/jp3064245

  11. Chan, B; Trevitt, AJ; Blanksby, SJ and Radom, L. Comment on the ionization energy of B2F4. The Journal of Physical Chemistry A, 116 (36), 9214-9215, 2012. DOI: 10.1021/jp306150u

  12. Chan, B; Karton, A; Raghavachari, K and Radom, L. Heats of formation for CrO, CrO2, and CrO3: An extreme challenge for black-box composite procedures. Journal of Chemical Theory and Computation, 9 (8), 3159-3166, 2012. DOI: 10.1021/ct300495m

  13. Karton, A; O'Reilly, RJ; Chan, B and Radom, L. Determination of barrier heights for proton exchange in small water, ammonia, and hydrogen fluoride clusters with G4(MP2)-type, Mpn, and SCS-MPn procedures−A caveat. Journal of Chemical Theory and Computation, 8 (9), 3128-3136, 2012. DOI: 10.1021/ct3004723

  14. Chan, B and Radom, L. BDE261: A comprehensive set of high-level theoretical bond dissociation enthalpies. The Journal of Physical Chemistry A, 116 (20), 4975-4986, 2012. DOI: 10.1021/jp302542z

  15. Karton, A; O'Reilly, RJ and Radom, L. Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. The Journal of Physical Chemistry A, 116 (16), 4211-4221, 2012. DOI: 10.1021/jp301499y

  16. Chan, B and Radom, L. Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom. The Journal of Physical Chemistry A, 116 (14), 3745-3752, 2012. DOI: 10.1021/jp3007409

  17. O'Reilly, RJ; Karton, A and Radom, L. N−H and N−C1 homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data. International Journal of Quantum Chemistry, 112 (8), 1862-1878, 2012. DOI: 10.1002/qua.23210

  18. Chan, B; Del Bene, JE and Radom, L. Proton-bound homodimers involving second-row atoms. Theoretical Chemistry Accounts, 131 (2), 1088, 2012. DOI: 10.1007/s00214-012-1088-z

  19. Bucher, D; Sandala, GM; Durbeej, B; Radom, L and Smith, DM. The elusive 5´-deoxyadenosyl radical in coenzyme-B12-mediated reactions. Journal of the American Chemical Society, 134 (3), 1591-1599, 2012. DOI: 10.1021/ja207809b

  20. Chan, B and Radom, L. Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chemica Acta), 130 (2-3), 251-260, 2011. DOI: 10.1007/s00214-011-0967-z

  21. Chalyavi, N; Bacskay, GB; Menon, AS; Troy, TP; Davis, NJLK; Radom, L; Reid, SA and Schmidt, TW. Spectroscopy and thermochemistry of a jet-cooled open-shell polyene: 1,4-pentadienyl radical. The Journal of Chemical Physics, 135 (12), 124306, 2011. DOI: 10.1063/1.3640475

  22. O'Reilly, RJ; Chan, B; Taylor, MS; Ivanic, S; Bacskay, GB; Easton, CJ and Radom, L. Hydrogen abstraction by chlorine atom from amino acids: Remarkable influence of polar effects on regioselectivity. Journal of the American Chemical Society, 133 (41), 16553-16559, 2011. DOI: 10.1021/ja205962b

  23. Chan, B and Radom, L. Obtaining good performance with triple-ζ-type basis sets in double-hybrid density functional theory procedures. Journal of Chemical Theory and Computation, 7 (9), 2852-2863, 2011. DOI: 10.1021/ct200396x

  24. Troy, TP; Chalyavi, N; Menon, AS; O'Connor, GD; Fückel. B; Nauta, K; Radom, L and Schmidt, TW. The spectroscopy and thermochemistry of phenylallyl radical chromophores. Chemical Science, 2 (9), 1755-1765, 2011. DOI: 10.1039/c1sc00247c

  25. Effect of substituents on the strenth of N-X (X = H, F, and Cl) bond dissociation energies: A high-level quantum chemical study. The Journal of Physical Chemistry A, 115 (21), 5496-5504, 2011. DOI: 10.1021/jp203108e

  26. Nagy, P; Karton, A; Betz, A; Peskin, AV; Pace, P; O'Reilly, RJ; Hampton, MB; Radom, L and Winterbourn, CC. Model for the exceptional reactivity of peroxiredoxins 2 and 3 eith hydrogen peroxide. A kinetic and computational study. Journal of Biological Chemistry, 286 (20), 18048-18055, 2011. DOI: 10.1074/jbc.M111.232355

  27. Menon, AS; Henry, DJ; Bally, T and Radom, L. Effect of substituents on the stabilities of multiply-substituted carbon-centered radicals. Organic & Biomolecular Chemistry, 9 (10), 3636-3657, 2011.DOI: 10.1039/c1ob05196b

  28. Chan, B; Morris, M and Radom, L. O–H bond dissociation energies. Australian Journal of Chemistry, 64 (4), 394-402, 2011.DOI: 10.1071/CH11028

  29. Pattison, DI; O'Reilly, RJ; Skaff, O; Radom, L;Anderson, RF and Davies, MJ. One-electron reduction of N-chlorinated and N-brominated species is a source of radicals and bromine atom formation. Chemical Research in Toxicology, 24 (3), 371-382, 2011. DOI: 10.1021/tx100325z

  30. Chan, B and Radom, L. G4(MP2)-6X: A cost-effective improvement to G4(MP2). Journal of Chemical Theory and Computation, 7 (1), 112-120, 2011.DOI: 10.1021/ct100542x

  31. Chan, B; Coote, ML and Radom, L. G4-SP, G4(MP2)-SP, G4-sc, and G4(MPS)-sc: Modifications to G4 and G4(MP2) for the treatment of medium-sized radicals. Journal of Chemical Theory and Computation, 6 (9), 2647-2653, 2010. DOI: 10.1021/ct100266u

  32. Meyer, MM; Chan, B; Radom, L and Kass, SR. Gas-phase synthesis and reactivity of lithium acetylide ion, Li=C≡C-. Angew. Chem.Chem. Int. Ed., 49 (30), 5161-5164, 2010. DOI: 10.1002/anie.201001485.

  33. Chan, B and Radom, L. A computational study of methanol-to-hydrocarbon conversion – Towards the design of a low-barrier process. Canadian Journal of Chemistry, 88 (8), 866-876, 2010. 10.1139/V10-043

  34. Sandala, GM; Smith, DM and Radom, L. Modeling the reactions catalyzed by coenzyme B12-dependent enzymes. Accounts of Chemical Research, 43 (5), 642-651, 2010. DOI: 10.1021/ar900260c

  35. Taylor, MS; Ivanic, SA; Wood, GPF; Easton, CJ; Bacskay, GB and Radom, L. Hydrogen abstraction by chlorine atom from small organic molecules containing amino acid functionalities: An assessment of theoretical procedures. J. Phys. Chem. A, 113 (43), 11817-11832, 2009. [Special issue in honour of Professor Walter Thiel] DOI: 10.1021/jp9029437

  36. Durbeej, B; Sandala, GM; Bucher, D; Smith, DM and Radom, L. On the importance of ribose orientation in the substrate activation of the coenzyme B12-dependent mutases. Chem. Eur. J., 15 (34), 8578-8585, 2009. [Special issue in honour of Professor Itzhak Apeloig] DOI: 10.1002/chem.200901002

  37. Graham, DC; Menon, AS; Goerigk, L; Grimme.S and Radom, L. Optimization and basis-set dependence of a restricted open-shell form of B2-PLYP double-hybrid density functional theory. J. Phys. Chem. A, 113 (36), 9861-9873, 2009. DOI: 10.1021/jp9042864

  38. Mintz, B; Chan, B; Sullivan, MB; Buesgen, T; Scott, AP; Kass, SR; Radom, L and Wilson, AK. Structures and thermochemistry of the alkali metal monoxide anions monoxide radicals and hydroxides. J. Phys. Chem. A, 113 (34), 9501-9510, 2009. DOI: 10.1021/jp9034826

  39. Sandala, GM; Kovacevic, B; Baric, D; Smith, DM and Radom, L. On the reaction of glycerol dehydratase and but-3-ene-1,2-diol. Chem. Eur. J., 15 (19), 4865-4873, 2009. DOI: 10.1002/chem.200802640

  40. O'Reilly, RJ and Radom, L. Ab Initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazoles. Org. Lett.,11 (6), 1325-1328, 2009. DOI: 10.1021/ol900109b

  41. Zhong, G; Chan, B and Radom, L. Low barrier hydrogenolysis of the carbon-heteroatom bond as catalyzed by HAlF4. Org. Lett., 11 (3), 749-751, 2009. DOI: 10.1021/ol802826h

  42. Chan, B; Del Bene, JE and Radom, L. What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond? Mol. Phys.,107 (8-12), 1095-1105, 2009. [Special issue in honour of Professor H.F. Schaefer III] DOI: 10.1080/00268970902740571

Selected Publications

The Planar Carbon Story, L. Radom and D.R. Rasmussen, Pure Appl. Chem., 70, 1977-1984 (1998).

Harmonic Vibrational Frequencies: An Evaluation of Hartree Fock, Møller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors, A.P. Scott and L. Radom, J. Phys. Chem., 100, 16502 (1996).

Chemistry by Computer: A Theoretical Approach to Gas-Phase Ion Chemistry, L. Radom, Organic Mass Spectrom., 26, 359-373 (1991).

Ab Initio Molecular Orbital Theory, W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Wiley, New York, pp 1-548 (1986).