Dr Ekaterina Pas - Researcher Profile

Biography

Ekaterina works in the School of Chemistry at Monash University as a Lecturer

 

 

Ekaterina’s research areas of interest are:

 

• We are interested in studying ionic liquids from first principles. Ab initio-based methods are used to provide fundamental understanding of molecular, thermodynamic and transport properties of ionic liquids with the view to designing novel ionic liquids with task-specific properties. Ionic liquids of low melting point, low viscosity, high conductivity and high electrochemical stability are of particular interest as they can potentially replace traditional electrolytes/solvents in Li-metal batteries, PEM fuel cells and solar cells.

 

• We are also interested in applying the Fragment MO approach to perform large-scale calculations of ionic liquids to study their properties in the bulk. We are looking at the long-range and short-range interactions of ionic liquids and their effect on melting point and transport properties.

Keywords

Ionic liquids

Qualifications

PHD

Institution: University of Muenster, Germany

Year awarded: 2004

MASTERS OF CHEMISTRY

Institution: Russian Academy of Science

Year awarded: 2000

BACHELOR OF CHEMISTRY

Institution: Russian Academy of Science

Year awarded: 1998

Publications

Book Chapters

Coote, M., Krenske, E., Pas, E., 2008, Quantum-chemical studies of RAFT polymerization: methodology, structure-reactivity correlations and kinetic implications, in Handbook of RAFT Polymerization, eds Christopher Barner-Kwollik, Wiley-VCH, Weinheim Germany, pp. 5-49.

Krenske, E., Izgorodina, E., Coote, M.L., 2006, An Ab Initio Guide to Structure-Reactivity trends in Reversible Addition-Fragmentation Chain Transfer (RAFT) Polymerisation, in Progress in Controlled/Living Radical Polymerisation, eds Krzysztof Matyjaczewski, ACS Books, USA, pp. 406-420.

Journal Articles

Frayret, C., Pas, E., Macfarlane, D.R., Villesuzanne, A., Barres, A., Politano, O., Rebeix, D., Poizot, P., 2012, Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory, Physical Chemistry Chemical Physics [P], vol 14, issue 32, Royal Society of Chemistry, Cambridge United Kingdom, pp. 11398-11412.

Pas, E., Rigby, J., Macfarlane, D.R., 2012, Large-scale ab initio calculations of archetypical ionic liquids, Chemical Communications [P], vol 48, issue 10, Royal Society of Chemistry, Cambridge England, pp. 1493-1495.

Izgorodin, A., Pas, E., Macfarlane, D.R., 2012, Low overpotential water oxidation to hydrogen peroxide on a MnOx catalyst, Energy & Environmental Science [P], vol 5, issue 11, Royal Society of Chemistry, Cambridge England, pp. 9496-9501.

Stoimenovski, J., Dean, P.M., Pas, E., Macfarlane, D.R., 2012, Protic pharmaceutical ionic liquids and solids: aspects of protonics, Faraday Discussions [P], vol 154, Royal Society of Chemistry, Cambs England, pp. 335-352.

Johnston, P., Pas, E., Saito, K., 2012, The interplay between hydrogen bonding and pi-pi stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications for the photo-chemical [2 pi+2 pi]-cycloaddition of thyminyl compounds, Photochemical & Photobiological Sciences [P], vol 11, issue 12, Royal Society of Chemistry Publications, Cambridge UK, pp. 1938-1951.

Deacon, G., Forsyth, C., Junk, P., Pas, E., Ness, T., Meyer, G., Pantenburg, I., 2011, A supramolecular twist to the structures of bis(polyfluorophenyl) mercurials, CrystEngComm [P], vol 13, issue 1, Royal Society of Chemistry, Cambridge England, pp. 88-92.

Izgorodina, E.I., Macfarlane, D., 2011, Nature of hydrogen bonding in charged hydrogen-bonded complexes and imidazolium-based ionic liquids, Journal of Physical Chemistry B [P], vol 115, issue 49, American Chemical Society, USA, pp. 14659-14667.

Pas, E., 2011, Towards large-scale, fully ab initio calculations of ionic liquids, Physical Chemistry Chemical Physics [P], vol 13, Royal Society of Chemistry, Cambridge England, pp. 4189-4207.

Izgorodina, E.I., Maganti, R., Armel, V., Dean, P., Pringle, J., Seddon, K., Macfarlane, D., 2011, Understanding the effect of the C2 proton in promoting low viscosities and high conductivities in imidazolium-based ionic liquids: part I. weakly coordinating anions, Journal of Physical Chemistry B [P], vol 115, issue 49, American Chemical Society, Washington DC USA, pp. 14688-14697.

Lin, C., Pas, E., Coote, M.L., 2010, First principles prediction of the propagation rate coefficients of acrylic and vinyl esters: Are We There Yet?, Macromolecules [P], vol 43, issue 1, American Chemical Society, USA, pp. 553-560.

Stoimenovski, J., Pas, E., Macfarlane, D., 2010, Ionicity and proton transfer in protic ionic liquids, Physical Chemistry Chemical Physics [P], vol 12, issue 35, Royal Society of Chemistry, Cambridge England, pp. 10341-10347.

Bernard, U., Pas, E., Macfarlane, D., 2010, New insights into the relationship between ion-pair binding energy and thermodynamic and transport properties of ionic liquids, Journal of Physical Chemistry C [P], vol 114, issue 48, American Chemical Society, Washington DC USA, pp. 20472-20478.

Pas, E., Chesman, A., Turner, D., Deacon, G., Batten, S., 2010, Theoretical and experimental insights into the mechanism of the nucleophilic addition of water and methanol to dicyanonitrosomethanide, Journal of Physical Chemistry B [P], vol 114, issue 49, American Chemical Society, Washington DC USA, pp. 16517-16527.

Rocher, N.M., Pas, E., Ruther, T., Forsyth, M., Macfarlane, D.R., Rodopoulos, T., Horne, M.D., Bond, A.M., 2009, Aluminium speciation in 1-Butyl-1-Methylpyrrolidinium Bis(trifluoromethylsulfonyl)amide/AlCl3 mixtures, Chemistry-A European Journal [P], vol 15, Wiley-VCH Verlag, Germany, pp. 3435-3447.

Pas, E., Bernard, U.L., Macfarlane, D.R., 2009, Ion-pair binding energies of ionic liquids: Can DFT compete with Ab initio-based methods?, Journal Of Physical Chemistry A [P], vol 113, American Chemical Society, USA, pp. 7064-7072.

Pas, E., Forsyth, M., Macfarlane, D.R., 2009, On the components of the dielectric constants of ionic liquids: ionic polarization?, Physical Chemistry Chemical Physics [P], vol 11, Royal Society of Chemistry, UK, pp. 2452-2458.

Macfarlane, D.R., Forsyth, M., Pas, E., Abbott, A.P., Annat, G.J., Fraser, K.J., 2009, On the concept of ionicity in ionic liquids, Physical Chemistry Chemical Physics [P], vol 11, Royal Society of Chemistry, UK, pp. 4962-4967.

Pas, E., Bernard, U.L., Dean, P.M., Pringle, J.M., Macfarlane, D.R., 2009, The madelung constant of organic salts, Crystal Growth & Design [P], vol 9, American Chemical Society, USA, pp. 4834-4839.

Brittain, D.R.B., Lin, C., Gilbert, A., Pas, E., Gill, P.M., Coote, M.L., 2009, The role of exchange in systematic DFT errors for some organic reactions, Physical Chemistry Chemical Physics [P], vol 11, Royal Society of Chemistry, UK, pp. 1138-1142.

Lin, C., Izgorodina, E., Coote, M.L., 2008, How accurate are approximate methods for evaluating partition functions for hindered internal rotations?, Journal of Physical Chemistry A, vol 112, American Chemical Society, USA, pp. 1956-1964.

Byrne, R., Fraser, K.J., Izgorodina, E., Macfarlane, D.R., Forsyth, M., Diamond, D., 2008, Photo- and solvatochromic properties of nitrobenzospiropyran in ionic liquids containing the [NTf2]- anion, Physical Chemistry Chemical Physics, vol 10, Royal Society of Chemistry, UK, pp. 5919-5924.

Johansson, K.M., Izgorodina, E., Forsyth, M., Macfarlane, D.R., Seddon, K.R., 2008, Protic ionic liquids based on the dimeric and oligomeric anions: [(AcO)xHx-1]-, Physical Chemistry Chemical Physics, vol 10, issue 20, Royal Society of Chemistry, Cambridge England, pp. 2972-2978.

Deacon, G.B., Forsyth, C.M., Junk, P.C., Ness, T.J., Izgorodina, E., Baldamus, J., Meyer, G., Pantenburg, I., Hitzbleck, J., Ruhlandt-Senge, K., 2008, The supramolecular architecture of arene complexes of bis(polyfluorophenyl) -mercurials, European Journal of Inorganic Chemistry, issue 30, Wiley-VCH Verlag, Germany, pp. 4770-4780.

Chesman, A., Turner, D.R., Izgorodina, E., Batten, S.R., Deacon, G.B., 2007, Homoleptic 12-coordinate lanthanoids with eta2-nitroso ligands, Dalton Transactions, Royal Society of Chemistry, U K, pp. 1371-1373.

Macfarlane, D.R., Forsyth, M., Howlett, P.C., Pringle, J.M., Sun, J., Annat, G.J., Neil, W., Izgorodina, E., 2007, Ionic liquids in electrochemical devices and processes: Managing interfacial electrochemistry, Accounts of Chemical Research, vol 40, issue 11, American Chemical Society, USA, pp. 1165-1173.

Fraser, K.J., Izgorodina, E., Forsyth, M., Scott, J., Macfarlane, D.R., 2007, Liquids intermediate between "molecular" and "ionic" liquids: Liquid Ion Pairs?, Chemical Communications, Royal Society of Chemistry, England, pp. 3817-3819.

Izgorodina, E., Brittain, D.R.B., Hodgson, J.L., Krenske, E., Lin, C., Namazian, M., Coote, M.L., 2007, Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?, Journal of Physical Chemistry Part A, vol 111, American Chemical Society, USA, pp. 10754-10768.

Izgorodina, E., Forsyth, M., Macfarlane, D.R., 2007, Towards a better understanding of 'delocalized charge' in ionic liquid anions, Australian Journal of Chemistry, vol 60, issue 1, CSIRO Publishing, Australia, pp. 15-20.

Izgorodina, E., Coote, M.L., 2006, Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride, Journal of Chemical Physics, vol 324, American Institute of Physics, USA, pp. 96-110.

Coote, M.L., Izgorodina, E., Cavigliasso, G., Roth, M., Busch, M., Barner-Kowollik, C., 2006, Addition-fragmentation kinetics of fluorodithioformates (F-RAFT) in styrene, vinyl acetate, and ethylene polymerization: An Ab initio investigation, Macromolecules, vol 39, American Chemical Society, USA, pp. 4585-4591.

Coote, M.L., Krenske, E., Izgorodina, E., 2006, Computational studies of RAFT polymerization-mechanistic insights and practical applications, Macromolecular Rapid Communications, vol 27, Wiley - V C H Verlag GmbH & Co. KGaA, Germany, pp. 473-497.

Howlett, P.C., Izgorodina, E., Forsyth, M., Macfarlane, D.R., 2006, Electrochemistry at negative potentials in bis(trifluoromethanesulfonyl) amide ionic liquids, Zeitschrift Fur Physikalische Chemie, vol 220, Oldenbourg Wissenschaftsverlag, Munchen Germany, pp. 1483-1498.

Izgorodina, E., Coote, M.L., 2006, Is the addition-fragmentation step of the RAFT polymerisation process chain length dependent?, Macromolecular Theory and Simulations, vol 15, Wiley - V C H Verlag GmbH & Co. KGaA, Germany, pp. 394-403.

Coote, M.L., Izgorodina, E., Krenske, E., Busch, M., Barner-Kowollik, C., 2006, Quantum chemical mapping of initialization processes in RAFT polymerization, Macromolecular Rapid Communications, vol 27, Wiley - V C H Verlag GmbH & Co. KGaA, Germany, pp. 1015-1022.

Chaffey-Millar, H., Izgorodina, E., Barner-Kowollik, C., Coote, M.L., 2006, Radical addition to thioketones: Computer-aided design of spin traps for controlling free-radical polymerization, Journal of Chemical Theory and Computation, vol 2, American Chemical Society, USA, pp. 1632-1645.

Izgorodina, E., Coote, M.L., 2006, Reliable low-cost theoretical procedures for studying addition- fragmentation in RAFT polymerization, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol 110, American Chemical Society, USA, pp. 2486-2492.

Ah Toy, A., Chaffey-Millar, H., Davis, T.P., Stenzel, M.H., Izgorodina, E., Coote, M.L., Barner-Kowollik, C., 2006, Thioketone spin traps as mediating agents for free radical polymerization processes, Chemical Communications, Royal Society of Chemistry, UK, pp. 835-837.

Izgorodina, E., Coote, M.L., Radom, L., 2005, Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): A surprising shortcoming of density functional theory, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol 109, American Chemical Society, USA, pp. 7558-7566.

Izgorodina, E., Grimme, S., 2004, Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods, Chemical Physics Letters, vol 305, Elsevier BV, Netherlands, pp. 223-230.

Buenker, R.J., Liebermann, H.P., Kokh, D.B., Izgorodina, E., Whitten, J.L., 2003, Configuration interaction study of the excited states of CO absorbed on a Pt97 cluster, Chemical Physics, vol 291, American Institute of Physics, USA, pp. 115-124.

Buenker, R.J., Whitten, J.L., Izgorodina, E., Liebermann, H.P., Kokh, D.B., 2002, Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems, Journal of Computational Chemistry, vol 23, John Wiley & Sons, USA, pp. 943-949.

Conference Proceedings

Izgorodina, E.I., 2006, Quantum-chemical tools for understanding and controlling free-radical polymerization, Abstracts of Papers of The American Chemical Society, Amer Chemical Soc, Washington DC USA, p. U4000.

Postgraduate Research Supervisions

Current Supervision

Program of Study:

(DOCTORATE BY RESEARCH).

Thesis Title:

Analysis of organic mechanisms by theoretical chemistry: Applications to mass spectrometry, atmospheric chemistry and Hetero Diels-Alder reactions.

Supervisors:

Pas, E (Joint), Thompson, C (Joint-co).

Program of Study:

(DOCTORATE BY RESEARCH).

Thesis Title:

Induction in Ionic Liquids: a Computational Chemistry Approach.

Supervisors:

Pas, E (Main), Oliynyk, T (Associate).

Program of Study:

(DOCTORATE BY RESEARCH).

Thesis Title:

Large-scale calculations of iconic liquids..

Supervisors:

Pas, E (Main), Macfarlane, D (Associate).

Program of Study:

(DOCTORATE BY RESEARCH).

Thesis Title:

Molecular Spectroscopy, Quantum Chemistry, Nano Chemistry, and Computational Chemistry.

Supervisors:

Wood, B (Main), Pas, E (Associate).

Program of Study:

(DOCTORATE BY RESEARCH).

Thesis Title:

Organotrifluoroborate salts.

Supervisors:

Macfarlane, D (Main), Pas, E (Associate).

Program of Study:

(DOCTORATE BY RESEARCH).

Thesis Title:

Theoretical prediction of proton NMR chemical shifts of commonly used imidazolium-based ionic liquids.

Supervisors:

Pas, E (Main), Macfarlane, D (Associate).