First row (left to right, seated): Valentin Monev, Nadya Tabakova, I. Pojarlieff, Milena Spassova, Stefan Stanchev

Second row: Assen Koedjikov, Jose Kaneti, Martin Gotsev, Martin Kotev, Petko M. Ivanov

kinetics, ab initio MO calculations, molecular mechanics, conformational analysis, reactivity, mechanisms, molecular design

Laboratory founder: Ivan G. Pojarlieff, Professor Emeritus, Dr.Sci., BAS Corr. member

Laboratory members

Main Research Topics

Main Results

Selected publications from the laboratory

  1. Quantitatiive evaluation of the gem-dimethyl effect on the succinic acid - anhydride equilibria. Conformations of the acids and anhydrides by empirical force-field calculations. P. M. Ivanov and I. G. Pojarlieff, J. Chem. Soc., Perkin Trans., 2, (1984) 245.
  2. Intramolecular nucleophilic attack on carboxylate by ureide anion. General acid-base catalysis of the alkaline cyclization of 2,2,3,5-tetramethylhydantoic acid. I. B. Blagoeva, I. G. Pojarlieff and A. J. Kirby, J. Chem. Soc., Perkin Trans., 2, (1984) 745
  3. Leffler relationship of the gem-dimethyl effect. I. B. Blagoeva and I. G. Pojarlieff and V. T. Rachina, J. Chem. Soc., Chem. Comm., (1986) 946.
  4. General Acid-Base Catalysed Cyclisation Reactions of a Strained omega-Phenylhydantoic Acid. I. Blagoeva, J.Chem.Soc. Perkin Trans. 2, (1987), 127-134.
  5. Pseudophase Model for Reactivity in Reverse Micelles. The Case of the Water Promoted Reaction between Two Lipophilic Reagents, Bromine and 1-Octene, in AOT Microemulsions. I.B.Blagoeva, P.Gray, M.F.Ruasse, J.Phys.Chem., 100 (1996), 12638.
  6. Computational Study on the Ring Distortions of 1,4-Dicyanobenzene in the Gas Phase and in the Crystal, P. M. Ivanov, J. Mol. Struct., 440 (1998) 237-246.
  7. 1H NMR Spectra and Structure of Safranines. Hindered Rotation of the Dialkylamino Group in Azo Derivatives, L.I. Proevska and I.G. Pojarlieff, Dyes and Pigments, 36 (1998) 177-190.
  8. On the disappearance of the gem-dimethyl effect in the base-catalysed cyclization of ethyl hydantoates. Ergun Atay, Iva B. Blagoeva, Anthony J. Kirby and Ivan G. Pojarlieff, J. Chem. Soc., Perkin Trans. 2, (1998) 2289-2297.
  9. A CAS SCF Study of the Reaction Mechanism of the Alpha-Alkynone Rearrangement, J. Kaneti, Helv. Chim. Acta 2000, 83/4, 836-842.
  10. Fluorinated Alcohols Enable Olefin Epoxidation by H2O2: Template Catalysis, S. P. de Visser, Jose Kaneti, R. Neumann, S. Shaik: J. Org. Chem. 2003, 68(7), 2903-2912.
  11. Schiff Base Addition to Cyclic Carboxylic Anhydrides - an Unusual Concerted Reaction. A MO and DFT Theoretical Study: J. Kaneti, S. Bakalova, and I. Pojarlieff, J. Org. Chem., 2003, 68(17), pp. 6824-6827.
  12. Electronic Absorption and Emission Spectra and Computational Studies of Some 2-Aryl, 2-Styryl, and 2-(4.-Aryl)Butadienyl Quinazolin-4-ones: S. Bakalova, A. Gil Santos, I. Timcheva, J. Kaneti, I. Filipova, G. Dobrikov, and V. D. Dimitrov, J. Mol. Struct. THEOCHEM 2004, 710(1-3), 229-234.
  13. Phenylacetyl arylamides as probes for the stereoselectivity of penicillin acylase from E.coli. Kinetic studies and molecular modelling: Maya Guncheva, Ivaylo Ivanov, Boris Galunsky, Nicolina Stambolieva,* and Jose Kaneti,* Eur. J. Biochem. 2004, 271(11), 2272-2279.
  14. Origins of Stereoselectivity in the Diels-Alder Addition of Chiral Hydroxyalkyl Vinyl Ketones to Cyclopentadiene: A Quantitative Computational Study, Snezhana M. Bakalova and Jose Kaneti, J. Phys. Chem. A, 2008, 112(50), 13006-13016.
  15. Design and Photophysical Properties of a New Molecule with a N-B-N Linked Chromophore: Snezhana Bakalova, Francisco Mendicuti, Obis Castano, and Jose Kaneti, Chemical Physics Letters 2009, 478, 206.210.
  16. M. K. Georgieva, F. J. S. Duarte, S. M. Bakalova, A. Gil Santos, 1,5-Disubstituted Pyrrolidines as Chiral Auxiliaries in Radical Reactions: A Theoretical Approach, European Journal of Organic Chemistry 2010, 4841-4850
  17. F. J. S. Duarte, S. M. Bakalova, E. J. Cabrita, A. Gil Santos, Lewis Acid Catalyzed Reactions of Chiral Imidazolidinones and Oxazolidinones: Insights on the Role of the Catalyst, Journal of Organic Chemistry 2011, 76(17), 6997 . 7004
  18. S. M. Bakalova, A. G. Santos, Diels-Alder Reactions of Chiral Isoimidium Salts: A Computational Study, J. Org. Chem. 2014, 79, 8202-8211.
  19. S. Nenon, B. Champagne, M. I. Spassova, Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains. Phys. Chem. Chem. Phys. 2014, 16, 7083-7088.

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Last updated Oct. 01, 2014