Home / The University / Faculties / Faculty of Chemistry and Pharmacy / Structures / Departments / Pharmaceutical and Applied Organic Chemistry / Laboratory of Computational Chemistry and Spectroscopy


Prof. Boris Galabov

e-mail: galabov@chem.uni-sofia.bg

Prof. Sonia Ilieva

e-mail silieva@chem.uni-sofia.bg

Prof. Todor Dudev

e-mail t.dudev@chem.uni-sofia.bg

Assoc. Professor, Dr. Boriana Hadjieva

e-mail ncde@chem.uni-sofia.bg

Assistant Professor, Dr. Diana Cheshmedzhieva

e-mail dvalentinova@chem.uni-sofia.bg

Assistant Professor, Dr. Valia Nikolova

e-mail ohtvd@chem.uni-sofia.bg

PhD Student Didi Nalbantova

Website: http://www.chem.uni-sofia.bg/depart/otchem/LabCCS/home.html


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




Useful links


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).



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