Laboratory of Stuctural Organic Analysis

Professor D.Sc. Yordanka Dimitrova

Institute of Organic Chemistry
with Centre of Phytochemistry
Bulgarian Academy of Sciences

Acad. G. Bonchev Street, Bl. 9
1113 Sofia, Bulgaria

Tel.:      +359 (2) 96 06 127
Fax:      +359 (2) 870 02 25

E-mail:   dimj@orgchm.bas.bg

• 1948 Born in Kostenetz, Bulgaria
• 1972 M.Sc., Faculty of Organic Technology, University of Chemical Technology and Metallurgy, Sofia
• 1981 Ph.D., Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia
• Ph.D. Thesis: Quantum-Chemical study of the electronic structure of nitrile compounds
• 1984-1999 Research associate at the Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences
• 1999-2006 Associate Professor (Theoretical Chemistry) at the Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences 
• 2001 D.Sc., Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences
• D.Sc. Thesis: Structure and vibrational spectra of hydrogen-bonded systems, neutral molecules and ions: nonemperical quantum-chemical studies
• 2006 Professor (Theoretical Chemistry) at the Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences

Research interests:

• Structures, stability and vibrational spectra of hydrogen-bonded systems, important for chemistry and biology: Theoretical studies.
• Relation between electronic structure and IR spectra of neutral molecules, anion-radicals and dianions: Quantum - chemical studies.

Current research topics:

• The structures, stability and vibrational spectra of hydrogen-bonded systems, important for chemistry and biology: Vitamin C - 5H₂O; carbon monoxide with phenol and o-cyanophenol (syn and anti); N-bases (TBD) with para- substituted phenols ( 4-cyanophenol and 4-tert-butylphenol) and complexes containing C-H…O hydrogen bonds (malononitrile – DMSO), are studied by modern computational methods (ab initio and DFT calculations with various basis sets). The influence of hydrogen bonding on the vibrational characteristics (vibrational frequencies and infrared intensities) is investigated. The changes in the vibrational characteristics upon formation of hydrogen bonds are predicted by ab initio and DFT calculations. The results from the studies demonstrate the reliability of the modern computational methods (ab initio and DFT calculations with various basis sets) for studying the vibrational features of the hydrogen-bonded systems.

Postdocs and visiting fellowships:

• UK, University of London: 1985 – 1990 with Prof. Derek Steele; 1996 – 1997 with Prof. David Clary.
• Germany, University of Bonn: 1991 - 1993, 1998 with Prof. Sigrid D. Peyerimhoff

Review Articles:

• Y. Dimitrova “Theoretical study of structures, stabilities and vibrational spectra of hydrogen-bonded complexes”, Recent Research Development in Physical Chemistry, 3, 133-148 (1999).
• Y. Dimitrova “Theoretical study of structures, stability and vibrational spectra of hydrogen-bonded systems of nitric acid with various atmospheric bases”, Recent Research Development in Physical Chemistry, 6, 127-143 (2002).
• Y. Dimitrova “Application of ab initio and DFT methods in studies on vibrational spectra of hydrogen-bonded systems”, Research Trends: Trends in Applied Spectroscopy, in press (2007).

Selected Publications:

• I.N. Juchnovski, J.S. Dimitrova, I.G. Binev, J. Kaneti “A study of the carbanions generated from acetonitrile, acetonitrile-D₃ and acetonitrile-¹⁵N”, Tetrehedron, 34, 779 - 783 (1978).
• I.N. Juchnovski, J.S. Dimitrova, J. Kaneti “Semiempirical calculations of force fields for molecules containing carbon-nitrogen bonds”, Commun.Dept.Chem.Bulg.Sci., 12, 97-105 (1979).
• Y. Dimitrova and D. Steele “On the additivity of bond dipole moment changes arising from bond distortions”, Spectrochim. Acta, 44A, 1027-1034 (1988).
• I.N. Juchnovski, J.A. Tsenov, J.S. Dimitrova, I.G. Binev “Some systematic deviations of the IR group frequencies from their correlations with substituent constants”, Commun.Dept. Chem. Bulg. Acad. Sci., 23, 502 - 509 (1990).
• Y. Dimitrova and D. Steele “Ab initio study of force constants and intensities of 1,3,5 trioxane”, Spectrochim. Acta 47A, 75-85 (1991).
• Y. Dimitrova and S.D. Peyerimhoff “Theoretical study of hydrogen-bonded formaldehyde-water complexes”, J.Phys.Chem., 97, 12731-12736 (1993).
• Y. Dimitrova and S.D. Peyerimhoff “Theoretical study of the n®p* transitions in hydrogen-bonded formaldehyde complexes”, Chem.Phys.Lett., 227, 384-389 (1994).
• Y. Dimitrova and S.D. Peyerimhoff “Theoretical study of hydrogen-bonded formaldehyde complexes”, Zeitschrift fϋr Physik D (Atom, Molecules and Clusters), 32, 241-247 (1994).
• Y. Dimitrova “Ab initio study of acetonitrile coordinated with metal cations”, J.Mol.Struct. (Theochem), 334, 215-222 (1995).
• Y. Dimitrova “Vibrational frequencies and infrared intensities of acetonitrile coordinated with metal cations: an ab initio study”, J.Mol.Struct. (Theochem), 343, 25-30 (1995).
• Y. Dimitrova and I. Juchnovski “Quantum-chemical study of the relation between electronic structure and IR spectra of neutral molecules, anion-radicals and dianions of aromatic nitriles”, Spectroscopy Lett., 28 (6), 937 - 955 (1995).
• Y. Dimitrova “Theoretical study of the changes in the electronic structure of benzonitrile accompayning its conversion into a radical anion”, J.Mol.Struct. (Theochem), 362, 23-27 (1996).
• Y. Dimitrova “Vibrational spectra of benzonitrile and its radical anion: an ab initio study”, J.Mol.Struct. (Theochem), 391, 241-249 (1997).
• Y. Dimitrova “Solvent effects on vibrational spectra of hydrogen-bonded complexes of formaldehyde and water: an ab initio study”, J.Mol.Struct. (Theochem), 391, 251-257 (1997).
• Y. Dimitrova “Ab initio prediction of the vibrational spectrum of the hydrogen - bonded complex H₂CO…HOCN”, Spectrochim. Acta Part A, 54, 629-636 (1998).
• Y. Dimitrova and B.A. Stamboliyska “Vibrational spectrum of the hydrogen-bonded complex H₂CO…HOCH=NH: an ab initio study”, Spectrochim.Acta, Part A, 54, 1415-1422 (1998).
• Y. Dimitrova “Theoretical study of structures and stabilities of hydrogen-bonded phenol-water complexes” J.Mol.Struct. (Theochem), 455, 9-21 (1998).
• Y. Dimitrova “Solvent effects on vibrational spectrum of hydrogen-bonded complex PhOH…H₂O: an ab initio study”, Spectrochim.Acta, Part A, 55, 999-1010 (1999).
• Y. Dimitrova “Ab initio prediction of the vibrational spectra of hydrogen-bonded complexes PhOH…(H₂O)₂”, J.Mol.Struct. (Theochem), 499, 207-213 (2000).
• Y. Dimitrova and S.D. Peyerimhoff “Ab initio study of structures of hydrogen-bonded nitric acid complexes”, Chem.Phys., 254, 125-134 (2000).
• Y. Dimitrova “Theoretical study of the stability of hydrogen-bonded complexes of nitric acid with various bases”, J.Mol.Struct. (Theochem), 532, 41-49 (2000).
• Y. Dimitrova and Y. Binev “Vibrational spectra of hydrogen-bonded PhOH…(H₂O)₃ complexes. An ab initio study”, BCC, 33 (2), 219-236 (2001).
• Y. Dimitrova “Ab initio study of the vibrational spectra of the hydrogen-bonded nitric acid dimers”, Spectrochim.Acta, Part A, 57, 2457-2462 (2001).
• Y. Dimitrova “Vibrational frequencies and infrared intensities of the hydrogen-bonded H₃N…HONO₂ complex: an ab initio prediction”, J.Mol.Struct. (Theochem), 548, 113-121 (2001).
• Y. Dimitrova and B.A. Stamboliyska “Ab initio prediction of the vibrational spectra of the hydrogen-bonded complexes between CO and HONO₂”, International Journal of Quantum Chemistry, 92 (506-515) 2003.
• Y. Dimitrova “Changes in the vibrational characteristics arising from the hydrogen bonding between N₂ and HNO₃. Ab initio and DFT studies”, J.Mol.Struct. (Theochem), 623 (179-184) 2003.
• Y. Dimitrova “Ab initio prediction of the vibrational spectrum of the hydrogen-bonded complex O₂N…HONO₂”, Spectrochim.Acta, Part A, 59 (1919-1927) 2003.
• Y. Dimitrova “Theoretical study of the structure, stability and vibrational spectrum of the hydrogen-bonded nitric acid trimer”, J.Mol.Struct. (Theochem), 668 (69-77) 2003.
• Y. Dimitrova “Structure, stability and vibrational spectrum of the hydrogen-bonded complex between HNO₃ and H₂O. Ab initio and DFT studies”, Spectrochim.Acta, Part A, 60 (1-8) 2004.
• Y. Dimitrova “Theoretical study of the structures, stability and vibrational spectra of the nitrous acid complexes with CH₄”, Spectrochim.Acta, Part A, 60 (2163-2170) 2004.
• Y. Dimitrova “Ab initio and DFT studies of the vibrational spectra of hydrogen-bonded PhOH…(H₂O)₄ complexes”, Spectrochim.Acta, Part A, 60 (3049-3057) 2004.
• Y. Dimitrova and J.A. Tsenov “Ab initio and DFT studies of the structure, stability and vibrational spectrum of the hydrogen-bonded (CH₃)₂O…HONO₂ complex”, J.Mol.Struct. (Theochem), 683 (65-70) 2004.
• Y. Dimitrova and I. Slavova “Vibrational frequencies and infrared intensities of the hydrogen-bonded complexes of nitrous acid with ethers. Ab initio and DFT studies”, Spectrochim.Acta, Part A, 61 (2095-2102) 2005.
• Y. Dimitrova “Theoretical study of the hydrogen-bonded Vitamin C (L-ascorbic acid) – water system”, BCC, 37 (267-276) 2005.
• Y. Dimitrova and L.I. Daskalova “Theoretical study of structures and stability of the hydrogen-bonded complexes between 2-hydroxybenzonitrile (o-cyanophenol) and CO”, J.Mol.Struct. (Theochem), 756 (73-78) 2005.
• Y. Dimitrova “Theoretical study of the changes in the vibrational characteristics arising from the hydrogen bonding between Vitamin C (L-ascorbic acid) and H₂O”, Spectrochim.Acta, Part A, 63 (427-437) 2006.
• Y. Dimitrova and L.I. Daskalova “Comparative study of the hydrogen-bonded complexes of phenol and o-cyanophenol with CO. Ab initio and DFT approachs”, Spectrochim.Acta, Part A, 66 (467-473) 2007.
• Y. Dimitrova “Hydrogen-bonded complexes of nitrous and nitric acids with ethene. Ab initio and DFT studies”, Spectrochim.Acta, Part A, 67 (586-591) 2007.
• Y. Dimitrova and J.A. Tsenov “Theoretical study of the structures and vibrational spectra of the hydrogen-bonded systems of 4-cyanophenol with N-bases”, Spectrochim.Acta, Part A, in press 2007.

· Y. Dimitrova “Structure and vibrational spectrum of the hydrogen-bonded system between 4-tert-butylphenol and N-bases. Ab initio and DFT studies”, Spectrochim.Acta, Part A, in press 2007.

• Y. Dimitrova and L.I. Daskalova “Theoretical study of the hydrogen-bonded systems between propanedinitrile (malononitrile) and dimethyl sulfoxide (DMSO)”, J.Mol.Struct. (Theochem), in press 2007.