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Prof. Boris Galabov
Prof. Sonia Ilieva
Prof. Todor Dudev
Assoc. Professor, Dr. Boriana Hadjieva
Assistant Professor, Dr. Diana Cheshmedzhieva
Assistant Professor, Dr. Valia Nikolova
PhD Student Didi Nalbantova
 

Research Interests

The main research efforts are in the field of theoretical description of chemical reactivity by applying quantum mechanical methods. The computational work is supplemented by experimental kinetic measurements.

Research Areas

  • Physical organic chemistry: mechanism and reactivity in organic reactions
  • Vibrational spectroscopy: development of theoretical methods for interpretation of intensities in vibrational spectra
  • Computational Chemistry/Biochemistry/Biophysics
  • Molecular Modeling
  • Coordination Chemistry
  • Chemoinformatics

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      [highlights]   [useful links]
           
      Computer Chemistry Professor Grabs Sofia University Grand Science Prize
    Data on chemical research detailed by G. Koleva and co-authors
    Award to Diana Cheshmedzhieva for scientific achievement
    Computations Clarify Oxidation Pathways

    Schaefer's Homepage
    Schleyer's Homepage
    University of Sofia

      [resent publications]    
       
     

    C.-H. Wu, B. Galabov, J. I.-C. Wu, S. Ilieva, P. v. R. Schleyer, W. D. Allen “Do p-Conjugative Effects Facilitate SN2 Reactions?” J. Am. Chem. Soc. (2013) accepted.

    S. Ilieva, D. Nalbantova, B. Hadjieva, B. Galabov “The Aminolysis of Phenyl N-Phenylcarbamate Proceeds via Isocyanate Intermediate: Theory and Experiment” J. Org. Chem. 78 (2013) 6440.

    B. Galabov, V. Nikolova, S. Ilieva “Does the Molecular Electrostatic Potential Reflect the Effects of Substituents in Aromatic Systems?” Chem. Eur. J. 19 (2013) 5149.

    B. Galabov, S. Ilieva, G. Koleva, W. D. Allen, H. F. Schaefer III, P. v. R. Schleyer “Structure-Reactivity Relationships for Aromatic Molecules: Electrostatic Potentials at Nuclei and Electrophile Affinity Indices” WIREs Comput. Mol. Sci. 3 (2012) 37, invited review.

    D. Cheshmedzhieva, I. Angelova, S. Ilieva, G. Georgiev, B. Galabov “Initiation of Ring-Opening Polymerization of Lactide: The Effect of Metal Alkoxide Catalyst” Theor. Comp. Chem. 8 (2012) 995.

    V. Nikolova, D. Cheshmedzhieva, S. Ilieva, B. Galabov “The Nature of Intramolecular Interactions Determining the σConstants for Aromatic Systems” J. Mol. Struct. (Jaan Laane special issue) 31 (2012) 1023.

    D. Cheshmedzhieva, V. Dimitrova, B. Hadjieva, S. Ilieva “Rationalizing IR intensities in terms of electronic parameters” J. Mol. Struct. (Boris Galabov special issue) 69 (2012) 1009.

    G. Koleva, B. Galabov, J. Kong, H. F. Schaefer, P. v. R. Schleyer “Electrophilic Aromatic Sulfonation with SO3: Concerted or Classic SEAr Mechanism?” J. Am. Chem. Soc. 113 (2011) 19094.

    J. Kong, B. Galabov, G. Koleva, J.-J. Zou, H. F. Schaefer, P. v. R. Schleyer “The Inherent Competition between Addition and Substitution Reactions of Br2 with Benzene and Arenes” Angew. Chem. Int. Ed. 50 (2011) 6809.

    D. Cheshmedzhieva, P. Ivanova, S. Stoyanov, D. Tasheva, I. Ivanov, S. Ilieva “Absorption and fluorescence properties of novel 1,8-naphtalimide hydrazones for enzyme activity localization” Phys. Chem. Chem. Phys. 13 (2011) 18530.

    D. Nalbantova, D. Cheshmedzhieva, S. Ilieva, B. Hadjieva, B. Galabov “Reactivity of phenyl N-phenylcarbamates in the alkaline hydrolysis reaction” J. Phys. Org. Chem. 24 (2011) 1166.

    O. Tishchenko, S. Ilieva, D. G. Truhlar “Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen bonding at the transition state” J. Chem. Phys. 133 (2010) 021102.

    B. Galabov, G. Koleva, H. F. Schaefer, P. v. R. Schleyer “Electrophile Affinity: Quantifying Reactivity for the Bromination of Arenes” J. Org. Chem. 75 (2010) 2813.

    D. Cheshmedzhieva, S. Ilieva, B. Galabov “Computational evaluation of σI and σR substituent constants” J. Mol. Struct. 976 (2010) 427.

    S. Ilieva, D. Cheshmedzhieva, D. Tasheva “The Origin of Diastereoselectivity in the Michael Addition Reaction: a Computational Study of the Interaction Between CH-acidic Schiff Base and α,β-Unsaturated Ketones”Tetrahedron 66 (2010) 5168.

    G. Koleva, B. Galabov, J. Wu, H. F. Schaefer, P. v. R. Schleyer “Electrophile Affinity: a Reactivity Measure for Aromatic Substitution” J. Am. Chem. Soc. 131 (2009) 14722.

    M. Dimitrova, B. Galabov “Predicting the Acidities of Substituted Phenols Using Electrostatic Potential at Nuclei” Croat. Chem. Acta 82 (2009) 21 (Special issue dedicated to Prof. Z. B. Maksic).

      [contact information]  
    [last modified]
         

    University of Sofia St. Kliment Ohridsky
    Faculty of Chemistry and Pharmacy

    Department of Pharmaceutical and Applied Organic Chemistry
    1164 Sofia, 1 James Bourchier Blvd.
    Phone: (+3592) 81 61 421
    Fax: (+3592) 96 25 438
    E-mail: galabov@chem.uni-sofia.bg


    August 30, 2013
    Laboratory of Computational Chemistry and Spectroscopy