The major focus of my research the application of the atomic electrostatic potential at the nuclei (EPN) as a local reactivity index for process of hydrogen bonding and organic reactions. Theoretical computations employing Density Functional Theory (DFT) show that EPN characterizes quantitatively the activity of organic compounds in the process of formation of hydrogen bonds between series of different proton donors and ammonia. Morokuma analysis of the components of hydrogen bonding energy proves that the electrostatic energy is the most significant component of the energy of formation of hydrogen bond.
EPN quantifies also reactivities for the proton transfer reaction in a series of para-substituted phenols and for the SN2 identity exchange reaction of para-substituted benzyl fluorides. The nature of the benzylic effect in SN2 exchange processes was explained for the first time.
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.
V. Nikolova, D. Cheshmedzhieva, S. Ilieva, B. Galabov “The Nature of Intramolecular Interactions Determining the σ−Constants 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.
B. Galabov, V. Nikolova, Jeremiah J. Wilke, Henry F. Schaefer III, Wesley D. Allen “Origin of the SN2 Benzylic effect” J. Am. Chem. Soc. 130 (2008) 9887.
V. Dimitrova, S. Ilieva, B. Galabov “A quantitative characterization of the reactivity of substituted phenols for the proton transfer reaction” Bulg. Chem. Commun. 37 (2005) 356.
B. Galabov, P. Bobadova-Parvanova, S. Ilieva, V. Dimitrova “The electrostatic potential at atomic sites as reactivity index in hydrogen bond formation” J. Mol. Struct. Theochem 630 (2003) 101.
V. Dimitrova, S. Ilieva, B. Galabov “Electrostatic potential at nuclei as a reactivity indexfor hydrogen bond formation. Complexes of ammonia with C-H, N-H and O-H proton donor molecules” J. Mol. Struct. Theochem 637 (2003) 73.
V. Dimitrova, S. Ilieva, B. Galabov “Electrostatic potential at atomic sites as reactivity index for hydrogen bonding. Complexes of monosubstituted acetylenes and ammonia” J. Phys. Chem. A 106 (2002) 11801.