Emeritus Prof. Ian Dance

 

Ian Gordon Dance

M.Sc. Syd., Ph.D. Manc., CChem, FRACI, FAA
Emeritus Professor
E-mail: i.dance@unsw.edu.au

BIOGRAPHICAL DETAILS

Born 1940. Ph.D. Manchester University. Assistant Professor, University of Wisconsin, Madison, Wis., USA, 1968-1974. At UNSW: Lecturer (1975), Senior Lecturer (1976), Associate Professor (1981), Professor of Inorganic Chemistry (1986), Head of School of Chemistry (1990-1993), Faculty of Science Professor (2000), Emeritus Professor (2002). Royal Society of Chemistry Lecturer for Australia and New Zealand 1993/4; Panel member of the Australian Research Council 1995-1997; Burrows Lecturer, RACI, 1996. Fellow of the Australian Academy 1997. Stranks Lecture (Melbourne) 1997; Albright and Wilson lecturer, University of Warwick, July 1999; 3M lecturer, University of Western Ontario, May 2000; Dwyer Lecturer (UNSW) 2002. David Craig Medal of the Australian Academy of Science (2011).

RESEARCH INTERESTS

My research programs have been in four areas:

  1. Metal-thiolate and metal-chalcogenide cluster chemistry.
  2. Gas phase inorganic chemistry.
  3. Crystal supramolecular chemistry and inorganic supramolecular chemistry.
  4. The mechanism of biological nitrogen fixation.

Since formally retiring from the University of New South Wales in 2002 my principal research project is the investigation of the mechanism of the enzyme nitrogenase, using density functional simulations of the structures of intermediates and of reaction trajectories. In 2001 further significant information was revealed about the structure of the FeMo-cofactor (FeMo-co) which is the active catalytic site for the hydrogenation of N2 to NH3, permitting me further insight into the coordination chemistry involved. FeMo-co is an unprecedented Fe7MoS9N(homocitrate) metal chalcogenide cluster. Also at this time key experimental information about the effects of mutation of residues around FeMo-co started to be published, allowing me to focus on specific sites and volumes for the chemical steps which comprise the mechanism. I have developed methodologies for incorporating the complex electronic structure of FeMo-co in simulations of reaction profiles. Detailed explorations of the coordination chemistry of FeMo-co with H2, H, and N2, using density functional calculations and simulations, have defined the fundamental principles for this unprecedented and enigmatic chemistry, and indicated the most probable mechanistic pathways for the catalysis. In 2008 I published a detailed 21 step chemical mechanism for the enzymatic catalysis of N2 fixation to NH3 (together with predictions of the importance of H-atom tunneling). Current research is focusing on the mechanism of the reaction D2 + 2H+ + 2e- → 2HD, catalysed by FeMo-co only when N2 is present: an understanding of the mechanism of this reaction is crucial to confirmation of the chemical mechanism of nitrogen fixation. I am also exploring mechanisms for the recent experimental finding that vanadium nitrogenase converts CO to hydrocarbons.

SELECTED PUBLICATIONS

  • Metal Chalcogenide Cluster Chemistry, Progress in Inorganic Chemistry, 41, 637-803, (1994)
  • Supramolecular Inorganic Chemistry, in Perspectives in Supramolecular Chemistry, edited by G. Desiraju, John Wiley, ch 5, pp 137-233, (1995)
  • Calculated Details of a Mechanism for Conversion of N2 to NH3 at the FeMo Cluster of Nitrogenase, J. Chem. Soc., Chem. Comm., 165-166, (1997)
  • Understanding structure and reactivity of new fundamental inorganic molecules: metal sulfides, metallocarbohedrenes, and nitrogenase. Chemical Communications, 523-530, (1998)
  • A short but weak Cu-Cu interaction in [Cu2Br5]2-, a crystal engineered (Cu+1.5)2 confacial bitetrahedral complex, Caitlin Horn, Ian Dance, Don Craig, Marcia Scudder and Graham Bowmaker, J. Am. Chem. Soc., 120, 10549-10550 (1998)
  • Crystal supramolecular motifs: two-dimensional grids of terpy embraces in [ML2]z complexes (L = terpy or aromatic-N3-tridentate ligand), Marcia L. Scudder, Harold A. Goodwin and Ian G. Dance, New J. Chem., 23, 695-705, 1999
  • Structural Variability of the Active Site of Fe-only Hydrogenase and its Hydrogenated Forms, Ian Dance, Chemical Communications, 1655-1656 (1999)
  • Crystal supramolecular motifs in trimorphs of [Fe(phen)3] I12. Caitlin Horn, Marcia Scudder and Ian Dance, CrystEngComm, 2000, 9, 1-14
  • Supramolecular potentials and embraces for fluorous aromatic molecules. Susan Lorenzo, Gareth R. Lewis and Ian Dance, New J. Chem., 24, 295-304 (2000)
  • Supramolecular assemblies of quaternary ammonium cations and halide anions in the gas phase: ESMS-FTICR data and computer modelling. Catrin Hasselgren, Keith Fisher, Susan Jagner and Ian Dance, Chem. Eur. J., 6, 3671-3678 (2000)
  • Crystal structures, crystal packing and supramolecular motifs in [Fe(phen)3]I14 and [M(phen)3]I18 (M = Fe, Ni): complementary orthogonality of [M(phen)3]2+ cations and polyiodide anions, Caitlin Horn, Marcia Scudder and Ian Dance, CrystEngComm, 2001, 002, 1-6
  • The crystal supramolecularity of metal phenanthroline complexes. Vanessa Russell, Marcia Scudder, and Ian Dance, J. Chem. Soc., Dalton Transactions, 2001, 789-799
  • The first endoannular metal halide-cucurbituril: cis-SnCl4(OH2)2@cucurbit[7]uril. Susan Lorenzo, Anthony Day, Don Craig, Rodney Blanch, Alan Arnold and Ian Dance, CrystEngComm., 2001, 49, 1-7
  • Coordination and Dehydrogenation of PH3 by 23 Transition Metal Ions in the Gas Phase: FTICR Experiments and Density Functional Interpretations. Hugh Harris, Keith Fisher and Ian Dance, Inorg. Chem., 40, 6972-6982 (2001)
  • A Cucurbituril-based Gyroscane: a new supramolecular form. Anthony Day, Rodney J. Blanch, Alan P. Arnold, Susan Lorenzo, Gareth R. Lewis and Ian Dance, Angew. Chem., Int. Ed. Engl., 41, 275-277 (2002)
  • Three-coordinate [Cu(II)X3]- (X = Cl, Br), trapped in a molecular crystal. Catrin Hasselgren, Susan Jagner, and Ian Dance, Chem. Eur. J., 8, 1269-1278 (2002)
  • The hydrogen chemistry of the FeMo-co active site of nitrogenase. Ian Dance, J. Am. Chem. Soc., 127, 10925-10942 (2005)
  • Mechanistic significance of the preparatory migration of hydrogen atoms around the FeMoco active site of nitrogenase, Ian Dance, Biochemistry, 45, 6328-6340 (2006)
  • The mechanistically significant coordination chemistry of dinitrogen at FeMo-co, the catalytic site of nitrogenase. Ian Dance, J. Am. Chem. Soc., 129, 1076-1088 (2007). http://dx.doi.org/10.1021/ja0644428
  • Elucidating the Coordination Chemistry and Mechanism of Biological Nitrogen Fixation. Ian Dance, Chem. Asian J., 2, 936-946 (2007). http://dx.doi.org/10.1002/asia.200700131
  • The chemical mechanism of nitrogenase: calculated details of the intramolecular mechanism for hydrogenation of η2-N2 on FeMo-co to NH3. Ian Dance, Dalton Transactions, 5977-5991 (2008).
  • The chemical mechanism of nitrogenase: hydrogen tunneling and further aspects of the intramolecular mechanism for hydrogenation of η2-N2 on FeMo-co to NH3. Ian Dance, Dalton Transactions, 5992-5998 (2008).
  • A pragmatic method for location of transition states and calculation of reaction paths. Ian Dance, Molecular Simulations, 34, 923-929 (2008).
  • Mimicking Nitrogenase. Ian Dance, Dalton Transactions, 2972-2983 (2010).
  • Electronic Dimensions of FeMo-co, the Active Site of Nitrogenase, and Its Catalytic Intermediates. Ian Dance, Inorg. Chem., 50, 178-192 (2011).
  • How does vanadium nitrogenase reduce CO to hydrocarbons? Ian Dance, Dalton Trans., 40, 5516-5527 (2011).
  • Calculated vibrational frequencies for FeMo-co, the active site of nitrogenase, bearing hydrogen atoms and carbon monoxide. Ian Dance, Dalton Transactions, 40, 6480-6489 (2011).
  • Ramifications of C-centering rather than N-centering of the active site FeMo-co of the enzyme nitrogenase. Ian Dance, Dalton Transactions, 41, 4859-4865 (2012).
  • The controlled relay of multiple protons required at the active site of nitrogenase. Ian Dance, Dalton Transactions, 41, 7647-7659 (2012).
  • Nitrogenase: a general hydrogenator of small molecules.  Ian Dance, Chem. Commun., 49, 10893-10907 (2013)  doi: 10.1039/c3cc46864j.
  • The Stereochemistry and Dynamics of the Introduction of Hydrogen Atoms onto FeMo-co, the Active Site of Nitrogenase, Ian Dance, Inorg. Chem.22, 13068-13077 (2013) doi: 10.1021/ic401818k.
  • A molecular pathway for the egress of ammonia produced by nitrogenase.  Ian Dance, Sci Rep,  3, 3237 (2013)  doi:10.1038/srep03237.

Full publication list (PDF file).