Department of Chemistry and Fermentation Sciences

Education: 

• Ph.D.  Physical Chemistry, Sofia University (Sofia, Bulgaria), 2000

  • Thesis: Reactivity of Molecules in Hydrogen Bonding: Computational Study of Hydrogen-Bonded 

    Complexes of Carbonyl and Nitrile Compounds

• M.Sc. Condensed Matter Physics, Sofia University (Sofia, Bulgaria), 1988-1993

  • Thesis: Wide-Angle X-ray Scattering of Nascent and Thermal Treated Ultrahigh Molecular Weight Polyethylenes

Professional Experience: 

• Professor, Department of Chemistry and Fermentation Sciences, Appalachian State University, Boone NC, 2021-present
• Professor, Associate Professor, Assistant Professor, Department of Chemistry, Rockhurst University, Kansas City, MO, 2008-2021
• Visiting Assistant Professor, Department of Chemistry, Whitman College, Walla Walla, WA, 2007-2008
• Research Associate, Morokuma Lab at Emory University, Atlanta, GA, 2004-2006
• Research Associate, Hall Lab at Louisiana State University, Baton Rouge, LA, 2002-2003
• Research Associate, Jackson Lab, Central Michigan University, Mount Pleasant, MI, 2000-2002

Research/Interests: 

• Applied Computational Chemistry
• Molecular Engineering
• Photophysical Properties
• Fluorescent Dyes
• Intermolecular Interactions

Web site:

https://sites.google.com/appstate.edu/bobadova/home

My research group uses computer modeling to design materials with medical and industrial applications. Theoretical models and calculations are fast and inexpensive. We are able to answer questions that cannot be answered by experiment alone. It is possible to explain the properties of different materials and get insights into the reasons for their unique behavior. Thus, it is possible to design new materials with enhanced desired characteristics, guide their synthesis, and increase their practical applications. 

Our current funded research focuses on computational modeling of fluorescent dyes with exciting applications as biological labels, imaging agents, ion sensors, or as sensitizers for the photodynamic therapy (PDT) of cancers. Borondipyrromethene (BODIPY) is a class of fluorescent dyes that has low cytotoxicity and high cell membrane permeability. These dyes absorb and emit energy in the visible and near-infrared region of the optical spectrum and have excellent photophysical and optoelectronic properties. We examine different structural modifications of these molecules with the aim to increase their stability and solubility, and finely tune their photophysical properties.

We work in collaboration with the group of Prof. M. Graca H. Vicente from Louisiana State University who performs the experimental synthesis of BODIPYs.

We have an active grant through the National Science Foundation. The grant allows for travel to conferences and stipends for our undergraduate research students.

Latest news:

Our poster “Computational modeling of 8(meso)-Pyridyl-BODIPYs” won an Undergraduate Poster Award at the Southeast Regional Meeting of the American Chemical Society (SERMACS 2023) in Durham, NC.

Recent Publications:  (names of directly supervised undergraduate students are given in bold italics)

1. P. Bobadova-Parvanova; D. Goliber; E. Hernandez, D. LaMaster, and M. G. H. Vicente, “Substituent Effects on the Photophysical Properties of a Series of 8(meso)-Pyridyl-BODIPYs: A Computational Analysis of the Experimental Data”, Physchem, 2024. 4, 483-494.
2. S. Oloo, G. Zhang, P. Bobadova-Parvanova, S. Al Horani, M. Al Horani, F. Fronczek, K. Smith, and M. G. H. Vicente, "Synthesis and Regioselective Functionalization of Tetrafluorobenzo-[α]-fused BOPYPY Dyes", Inorganic Chemistry, 2024, 63 (20), 9164-9174.
3. C. Ndung’U 1, P. Bobadova-Parvanova, D. J. LaMaster, D. Goliber, F. R. Fronczek, and M. G. H. Vicente, “8(meso)-Pyridyl-BODIPYs: Effects of 2,6-substitution with Electron-Withdrawing Nitro, Chloro, and Methoxycarbonyl Groups”, Molecules, 2023, 28(12), 4581-4595.
4. C. Ndung’u, D. J. LaMaster, S. Dhingra, N. H. Mitchell, P. Bobadova-Parvanova, F. R. Fronczek, N. Elgrishi, and M. G. H. Vicente, “A Comparison of the Photophysical, Electrochemical and Cytotoxic Properties of meso-(2-, 3- and 4-Pyridyl)-BODIPYs and Their Derivatives”, Sensors, 2022, 22(14), 5121-5138.
5. B.-F. C. Stratton, A. J. Pierre, E. A. Riser, N. J. Grinalds, C. W. Edwards, A. M. Wohlwend, J. S. Bauer, R. J. Spera, L. S. Pferdmenges, K. M. Griffith, B. W. Hunter, P. Bobadova-Parvanova, C. S. Day, P. M. Lundin, and Keir H. Fogarty, “Synthesis and Optical Characterization of a Rhodamine B Spirolactam Dimer”, The Journal of Physical Chemistry A , 2022, 126 (26), 4211-4220.
6. G. Zhang, M. Wang, P. Bobadova-Parvanova, F.R. Fronczek, K. M. Smith, and M. Graca H. Vicente, “Investigations on the Synthesis, Reactivity, and Properties of Perfluoro-α-Benzo-Fused BOPHY Fluorophores”, Chemistry-A European Journal, 2022, 28, e2022004, 1-12.
7. M. Wang, G. Zhang, P. Bobadova-Parvanova, K. M. Smith, and M. Graca H. Vicente, “Syntheses and Investigations of Conformationally Restricted, Linker-Free α-Amino Acid–BODIPYs via Boron Functionalization”, J. Org. Chem., 2021, 86 (24), 18030-18041.   
8. G. Zhang, M. Wang, C. Ndung’U, P. Bobadova-Parvanova, F.R. Fronczek, K. M. Smith, and M. Graca H. Vicente, “Synthesis and investigation of BODIPYs with restricted meso-8-aryl rotation”, Journal of Porphyrins and Phthalocyanines, 2020, 24, 869-877.   
9. Maodie Wang, Guanyu Zhang, Nichole E. M. Kaufman, Petia Bobadova-Parvanova, Frank R. Fronczek, Kevin M. Smith, M. Graça H. Vicente, “Linker-Free Near-IR Aza-BODIPY-Glutamine Conjugates Through Boron Functionalization”, Eur. J. Org. Chem., 2020, 8, 971-977.
10. M. Wang, G. Zhang, P. Bobadova-Parvanova, A. N. Merriweather, L. Odom, D. Barbosa, F. R. Fronczek, K. M. Smith, and M. Graca H. Vicente, “Synthesis and Investigation of Linker-free BODIPY-Gly Conjugates Substituted at the Boron Atom”, Inorg. Chem., 2019, 58, 11614–11621.
11. G. Zhang, N. Zhao, P. Bobadova-Parvanova, M. Wang, F F. R. Fronczek, K. Smith, and M. Graça H. Vicente, “Synthesis, Spectroscopic Properties, and Computational Study of E/Z-ethenyl and ethynyl-linked BODIPYs”, J. Phys. Chem. A, 2018, 22 (30), 6256–6265.
12. W. Sheng, Y. Wu, C. Yu, P. Bobadova-Parvanova, E. Hao, and L. Jiao, “Synthesis, Crystal Structure, and the Deep Near-Infrared Absorption/Emission of Bright AzaBODIPY-Based Organic Fluorophores”, Organic Letters 2018, 20 (9), 2620–2623.
13. M. Wang, M. Graça H. Vicente, D. Mason, and P. Bobadova-Parvanova, “Stability of a Series of BODIPYs in Acidic Conditions: An Experimental and Computational Study into the Role of the Substituents at Boron”, ACS Omega, 2018, 3 (5), 5502–5510.
14. Book chapter. N. Zhao, P. Bobadova-Parvanova and M. G. H. Vicente. “Carborane-functionalized conducting polymers based on polypyrrole and polythiophene. In Handbook of Boron Science: Applications in Organometallics, Catalysis, Materials and Medicine, Volume 3: Boron in Materials Chemistry. N. S. Hosmane and R. Eagling (Eds), World Scientific Publishers, 2018, Chapter 6, pages 189-226.