My research group uses computer modeling to design materials with medical and industrial applications. We are able to answer questions that cannot be answered by experiment alone. We aim to explain the properties of different materials and get insights into the reasons for their unique behavior. Then we use this knowledge to design new materials with enhanced desired characteristics, to guide their experimental synthesis, and ultimately increase their practical applications.

Our current 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 of increasing their stability and solubility, and to finely tune their photophysical properties.

We work in 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 student travel to conferences and stipends for our undergraduate research students 

The Department of Chemistry and Fermentation Sciences supports our research students during summer. We began participating in  ChemAppalooza  in Summer 2023.

Note: The names of directly supervised undergraduate research students are given in red.

1.   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.

2.   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.

3.   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.

4.   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.

5.   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.

6.   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.

7.   M. Wang, G. Zhang, N. E. M. Kaufman, P.  Bobadova-Parvanova, F. R. Fronczek, K. 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.

8.       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.

9.       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.

10.   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.

11.   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.

12.   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.