Galina Orlova

Assistant Professor of Chemistry                                                                            NEW HOME PAGE

Office: PS 3026                       Lab: PS 3062                            Email: gorlova@stfx.ca

Voice: (902) 867-5237            FAX:   (902) 867-2414

Link to Teaching        Link to Research     

 

M.Sc. Chemistry, 1981,  Rostov University, Russia

Ph.D. Physical/Quantum Chemistry, 1993, Rostov University, Russia

 

Research Interests:

Density functional theory (DFT) and wave function based quantum chemical (QM) methods. Ab initio molecular dynamics (AIMD) simulation. Applications of QM/AIMD to gas-phase ion chemistry. Fundamentals of mass spectrometry. Gas-phase catalysis.

 Peptide cations (protonated and metallated) and radical cations: reaction mechanisms of formation and fragmentation. Modeling of polypeptides and active sites for proteomics. Proton, hydrogen atom, and metal ions migrations in biosystems.

 

Recent Publications:

42. Jamie L. Snow, Galina Orlova, Voislav Blagojevic, Diethard K. Bohme  "Gas-Phase Ionic Synthesis of Amino Acids: Beta versus Alpha", J. Am. Chem. Soc., 2007, 129, in press

41.  K. N. Sutherland; P. C. Mineau; G. Orlova " Radical-Cationic Gaseous Amino Acids: A Theoretical Study", J. Phys. Chem. A,  2007,   111,  in press.

40. M. M. Mohareb, K. K. Ghosh, G. Orlova, R. Palepu “SN,2 Reaction of  Sulfonate Ester in the Presence of Alkyl Triphenyl Phosphonium Bromides and Mixed Cationic Systems”, J. Phys. Org. Chem., 2006, 19, 281-290

39. C. F. Rodriquez; G. Orlova; Y. Guo; X. Li; C.-K. Siu; A. C. Hopkinson; K. W. M. Siu  “Gaseous Bradikinin and Its Singly, Doubly and Triply Protonated Forms”  J. Phys. Chem. B,  2006,  110, 7528-7537.

38. C.N.W. Lam, S.O. Siu, G.Orlova, I.K. Chu “Macrocyclic Effect of Auxiliary Ligand on the Gas Phase Dissociation of Ternary Copper(II)–GGX Complexes” Rapid Commun. Mass Spectrom., 2006, 5, 790-796.

 37. Orlova, G.; Blagojevic, V.; Bohme, D. K. “The Water-Catalyzed Hydrolysis of the Radical Cation of Ketene in the Gas Phase: Theory    and Experiment.” J. Phys. Chem. A, 2006, 110, 8266-8274.

36. Blagojevic, V.; Orlova, G.; Bohme, D. K. “Gas-Phase O-Atom Transport Catalysis by Atomic Cations: Reduction of N2O by CO”, J. Am. Chem. Soc., 2005, 127, 3545-3555.

 35. El Aribi, H.; Orlova, G.; Rodriquez, Almeida, D. R. P.; C. F.; Hopkinson, A. C.; Siu, K. W. M. “ Fragmentation Mechanisms of Product Ions from Protonated Tripeptides”, J. Phys. Chem. B, 2004, 18743-18749.  

34. Shi, T.; Orlova, G.; Guo, J.; Bohme, D.K.; Hopkinson, A. C.; Siu, K. W. M. “Existence of Doubly Charged Lead Monohydrate: Experimental Evidence and Theoretical Examination”, J. Am. Chem. Soc., 2004, 126, 7975-7980. 

33. Bagheri-Majdi, E.; Ke, Y.; Orlova, G.; Chu, I. K.; Hopkinson, A. C.; Siu, K. W. M.  “Copper-Mediated Peptide Radical Ions in the Gas Phase”, J. Phys. Chem. B., 2004, 108, 11170-11181.

32. Lavrov, V. V.; Blagojevic, V.; Koyanagi, G. K.; Orlova, G.; Bohme, D.K. “ Gas-Phase Oxidation and Nitration of First, Second and Third-Row Atomic Cations in Reactions with Nitrous Oxide: Periodicities  in Reactivity”, J. Phys. Chem. A., 2004, 108, 5610-5624. 

31. El Aribi, H.; Orlova, G.; Hopkinson, A. C.; Siu, K. W. M. “Gas-Phase Fragmentation Reactions of Protonated Aromatic Amino Acids: Concomitant and Consecutive Neutral Eliminations and Radical Cation Formations” J. Phys. Chem. A, 2004, 108, 3844-3853. 

30. V. Blagojevic, G. K. Koyanagi, V. V. Lavrov, G. Orlova, D. K. Bohme, “Ion-Molecule reactions of W+ and WO+: Revised Values for IE(WO), OA(W+), D298(W-O) and DHof,298(WO)”,  Chem. Phys. Lett. 2004, 389, 303-308. 

29. Yang, X.; Orlova, G.; Zhou, X. J.; Leung K. T.  “A DFT Study on the Radical, Monomer and Dimer of a-keto Pyruvic Acid: Equilibrium Structures and Vibrational Analysis of Stable Conformers”  Chem. Phys. Lett., 2003, 308, 34. 

28.  Orlova, G.; Goddard, J. D., and L. Yu. Brovko “A Theoretical Study of Amazing Firefly Bioluminescence: the Structure of the Light Emitters”  J. Am. Chem. Soc., 2003, 125, 6962-6971. 

27.  Chung M.-K.; Orlova G.; Goddard J. D.; Schlaf M.; Harris R.; Beveridge T. J.; White G.; Hallett F. R.  “Regioselective Silylation of Sugars through Palladium Nano Particle Catalyzed Silane Alcoholysis”  J. Am. Chem. Soc., 2002, 124,10508..

26.  Orlova, G.; Goddard, J. D.  “Is Density Functional Theory Free from Symmetry Breaking? The Case of Linear Carbon Radical Cations: C3+, C5+, and C7+”.  Chem.  Phys. Lett. , 2002, 363, 486.   

25. Tian, W-Q.; Orlova, G.; Goddard, J. D.  “Consequences of Accidental Degeneracy within Density Functional Theory: Enigmatic Structure of Boron Nitrosyl”, Chem. Phys. Lett., 2002, 356, 7-11. 

24. Orlova, G.; Goddard, J. D.  “Practical Failures from the Inclusion of Exact Exchange: How Much Exact Exchange Is Appropriate?”  Mol. Phys. (Special Issue in honor of Prof. E. R. Davidson), 2002, 100, 483-497. 

23. Mayo, P.; Orlova, G.; Goddard, J. D., Tam, W.  “Remote Substituent Effects on the Oxymercuration of 2-Substituted Norbornenes: An Experimental and Theoretical Study”  J. Org. Chem.  2001, 66, 5182-5191. 

22.  Orlova, G.; Goddard, J. D. “Competition between Diradical Stepwise and Concerted Mechanisms in Chalcogeno-Diels-Alder Reactions: A Density Functional Study”  J. Org. Chem., 2001, 66, 4026-4036.  

 

RECENT CONFERENCES:

5.      “Practical Failings in Energetic, Structural, and Other Predictions Resulting from the Inclusion of Exact Exchange in Density Functional Theory” Goddard, J.D, Orlova, G. 41st Sanibel Symposium, February, 2001.  

6.      “Some Observation on Spatial Symmetry within Spin-Polarized Kohn-Sham Density Functional Theory” Orlova G., Goddard, J. D.  14th Canadian Symposium on Theoretical Chemistry, Ottawa, Canada, August 4-9, 2001.

7.       “Regioselective Silylation of Monosaccharides through Palladium Colloid Catalyzed Silane Alcoholysis.” M.-K. Chung, M. Schlaf, G. Orlova and J. D. Goddard, Department of Chemistry, University of Guelph, Guelph, ON N1G 2W1; G. White and F. R. Hallett, Department of Physics, University of Guelph, Guelph, ON N1G 2W1; R. Harris and T. J. Beveridge, Department of Microbiology, University of Guelph, Guelph, ON N1G 2W1.  The 34th Inorganic Discussion Weekend, Waterloo, October 27/28, 2001.

8.      “Regioselective Silylation of Sugars through Palladium Nano Particle Catalyzed Silane Alcoholysis.” M.-K. Chung, M. Schlaf, G. Orlova and J. D. Goddard, Department of Chemistry, University of Guelph, Guelph, ON N1G 2W1; G. White and F. R. Hallett, Department of Physics, University of Guelph, Guelph, ON N1G 2W1; R. Harris and T. J. Beveridge, Department of Microbiology, University of Guelph, Guelph, ON N1G 2W1.  The 85th CSC Conference, Vancouver, June 1-5, 2002.

9.      “Conservation and Nonconservation of Spatial Symmetry in Kohn-Sham Density Functional Theory”, G. Orlova, Department of Chemistry and Biochemistry, University of Guelph, Guelph, ON N1G 2W1, The 85th CSC Conference, Vancouver, June 1-5, 2002.

10.  “Predictions on the Bioluminescence of Luciferins: Chemical Reactivity and Electronic Spectra from Density Functional Theory”, J. D. Goddard and G. Orlova, Department of Chemistry and Biochemistry, University of Guelph, Guelph, ON N1G 2W1, Kohn Symposium, NRC-CNRC, Ottawa, June 20-21, 2002.

11.  “Fragmentation of Protonated Peptides: Fragment Structures and Mechanisms”  El Aribi, H.; Grewal, N.; Rodriquez, C.F.; Orlova, G.; Hopkinson, A. C.; Siu, K.W.M., Dep. Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada M3J 1P3;  51st ASMS conference on mass spectrometry and allied topics: Montreal, June 8-12, 2003.

12.  “Gas-Phase Structures of Singly, Doubly, and Triply Protonated Bradykinin Ions as Determined by ab initio Molecular Orbital Calculations and Collisional Cross-Section Measurements Using Ion Mobility”, Guo, Y.; Orlova, G.; Rodriques, C. F.; Wang, J.; Javahery, R.; Ling, Y.; Thomson, B.; Hopkinson, A. C.; Siu, K. W. M.,    Dep. Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada M3J 1P3;  51st ASMS conference on mass spectrometry and allied topics: Montreal, June 8-12, 2003.

13.  “Fragmentation and Charge Transfer in Gas-Phase Solvation Complexes of Triply-Charged Metal Ions”, Patel, S.; Orlova, G.; Hopkinson, A. C.; Siu, K. W. M.,  Dep. Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada M3J 1P3;  51st ASMS conference on mass spectrometry and allied topics: Montreal, June 8-12, 2003.

14.   “Biradicals and the Bioluminescence: The Formation and Structures of the Light Emitters in Fireflies”, J. D. Goddard, L. Y. Brovko, G. Orlova, Department of Chemistry and Biochemistry, University of Guelph, Guelph, ON N1G 2W1, 39thIUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa, August 10-15, 2003.

15.  ‘Radical Cations of Peptides” Siu, K. W. M., Bagheri-Majdi, E.; Ke, Y.; Orlova, G.; Hopkinson, A. C. Dep. Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada M3J 1P3; 16th International Mass Spectrometry Conference, Edinburgh, Scotland, Aug.31-Sept.5, 2003.

16.  ‘Fragmentation Mechanisms of Molecular Radical Cations of Peptides’ Orlova, G.;  Ke, Y.;  Hopkinson, A. C.; Siu, K. W. M. Dep. Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada;  52d ASMS conference on mass spectrometry and allied topics: , May 23-27, 2004, Nashville, Tennessee, USA.

17.  Shi, T.; Orlova, G.;  Siu, K. W. M. Department of Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada;  52d ASMS conference on mass spectrometry and allied topics: , May 23-27, 2004, Nashville, Tennessee, USA.

18.   “Collision Induced N2 Loss in 1,2-Benzoquinonediimine Ruthenium Cations.” Francis, G. J.; Orlova, G.; Lever, A. B. P.; Bohme, D.K.   Department of Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada;  52d ASMS conference on mass spectrometry and allied topics: , May 23-27, 2004, Nashville, Tennessee, USA.

19.   “DFT Based QC/AIMD Approach: Application to Gas-Phase Chemistry” Orlova, G.; Hopkinson, A. C.; Bohme, D. K.;  Siu, K. W. M.  Department of Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada M3J 1P3;  Woo, T. K. Dep. Chemistry, the University of Western Ontario, London, ON, N6A 5B7; 87th Canadian Chemistry Conference, May 28-June 2, 2004,  London, ON, Canada.

20.  ‘Molecular Radical Cations of Oligopeptides” Ke, Y.; Orlova, G.; Hopkinson, A.C.; Siu, K. W. M. Department of Chemistry & Centre for Research in MS, York University, Toronto, ON, Canada M3J 1P3; 87th Canadian Chemistry Conference, May 28-June 2, 2004,  London, ON, Canada.

21.  “Formation and Reactivity of Radical Cations of Aromatic Amino Acids” P.C. Mineau, K. Sutherland, G. Orlova, Department of Chemistry, St. Francis Xavier University, Antigonish, NS, B2G 2W5,  Canada;  Atlantic Theoretical Chemistry Symposium 2005, August12-14, Sackville, NB, Canada.

22.  “Theoretical Study of Radical Cations of Aliphatic Amino Acids: the Stabilizing Factors” K. Sutherland, P.C. Mineau, G. Orlova, Department of Chemistry, St. Francis Xavier University, Antigonish, NS, B2G 2W5,  Canada; Atlantic Theoretical Chemistry Symposium 2005, August12-14, Sackville, NB, Canada.

23.  “The Formation of Interstellar Amino Acids: Alpha versus Beta” G. Orlova, Department of Chemistry, St. Francis Xavier University, Antigonish, NS, B2G 2W5,  Canada; Atlantic Theoretical Chemistry Symposium 2005, August12-14, Sackville, NB, Canada.

  1. “Facile Generation and Characterization of Cationic Radical Peptides: Ligand Effect and Peptide Structures”,  Corey. N.W. Lam1; Galina Orlova2; Julia Laskin3; Ivan K. Chu1 ;

1 Dep. of Chemistry/The University of Hong Kong, Hong Kong, China, 2 Dep. of Chemistry, St. Francis Xavier University, Antigonish, Canada; 3 Pacific Northwest National Laboratory, Richland, WA.

 54th ASMS Conference on Mass Spectrometry, 2006, May 28-June 1, Seattle, WA, USA.

25.   “The Lowest-Energy Structures of Radical –Cationic Amino Acids and Polypeptides”       G. Orlova, P.C. Mineau, K. Sutherland, Department of Chemistry, St. Francis Xavier University, Antigonish, NS, B2G 2W5,  Canada; 89th Canadian Chemistry Conference, May 27-31, 2006, Halifax, NS, Canada.

26.  “Radical –Cationic Amino Acids”   P.C. Mineau, G. Orlova, K. Sutherland, Department of Chemistry, St. Francis Xavier University, Antigonish, NS, B2G 2W5,  Canada; 89th Canadian Chemistry Conference, May 27-31, 2006, Halifax, NS, Canada.

27.  “Radical –Cationic Amino Acids” K. Sutherland,   P.C. Mineau,  G. Orlova,  Department of Chemistry, St. Francis Xavier University, Antigonish, NS, B2G 2W5,  Canada; 89th Canadian Chemistry Conference, May 27-31, 2006, Halifax, NS, Canada.

 

INVITED SEMINARS

1.      “Density Functional Based Quantum Chemistry: Structures and Reactivity”, McMaster University, Department of Chemistry, September 14, 2000.

2.      “Spatial Symmetry Breaking in Kohn-Sham Density Functional Theory”, York University, Department of Chemistry, November 22, 2001.

3.      “Density Functional Theory for Predictions on Open-Shell Systems: Ground and Excited States”, Department of Chemistry, University of Waterloo, May 24, 2002.

4.      “Molecular Radical Cations in the Gas Phase: Theoretical Perspective” Department of Chemistry, the University of Calgary,  April 15, 2004.

5.      “Radical Cations in the Gas Phase- Theoretical Examination” Department of Chemistry, the University of Western Ontario, May 5, 2004.

6.      “Molecular Radical Cations in the Gas Phase- Theoretical Perspective” Department of Chemistry, St. Mary’s University,  September 23, 2005.