Professor Hadad received his B.S. with Honors degree in Chemistry from the University of Delaware in 1987. He was a Fannie and John Hertz pre-doctoral fellow at Yale University and obtained his Ph.D. degree in Organic Chemistry with Professor Kenneth Wiberg in 1993. He was a National Science Foundation post-doctoral fellow (1992 — 1994) at the University of Colorado (Boulder) with Professor Charles DePuy, and he then joined the Ohio State University in 1994 as an assistant professor. He has been honored with a National Science Foundation CAREER award. 

The central research focus of our team's efforts is on the study of reaction mechanisms. We are interested in a diverse set of circumstances for these investigations – from biochemical applications in which organic transformations occur in an enzyme's active site; (2) the reactions of reactive oxygen species in biochemical, atmospheric (environmental) and combustion environments; (3) the role of reactive intermediates in these reaction mechanisms, especially after photochemical generation; and (4) the optimization of homogeneous and heterogeneous catalysts for improved conversion of chemical feedstocks. Thus, our research interests lie in understanding the kinetics and thermodynamics of reactive intermediates in the gaseous and condensed phases, and as applied to important applications including chemical biology, environmental chemistry, and energy conversion. Towards these goals, we use a variety of experimental and computational methods to study these diverse problems. We use computational methods for the in silico design of novel drugs, inhibitors, or enzymes for improved efficacy – often with the tools of electronic structure theory, molecular docking, molecular dynamics, hybrid quantum mechanical/molecular mechanical (QM/MM) methods. We then verify our theoretical predictions with a variety of experimental methods, including organic synthesis, chemical kinetics, photoaffinity labeling, and mass spectrometry.

A variety of synergistic experimental and computational efforts are currently underway in the research group. A number of projects are targeting the design of novel enzymes for novel function or developing new routes for protection from exposure to organophosphorus (OP) agents, including pesticides and chemical nerve agents. Using tools of rapid in silico design, we are designing, and then verifying, the improved function of novel enzymes and chemical reactivators for protection against OPs. In addition, we are developing novel spin probes for the in vivo detection of biological agents using trityl radicals and electron paramagnetic resonance imaging. In energy applications, we are studying the reaction mechanisms for creating hydrogen fuel cells from various precursors. We are also interested in the conversion of value-added chemicals from biomass sources, in order to reduce our dependence on petroleum sources. In environmental applications, we are interested in the fate of organic pollutants in the environment, including the oxidation of polycyclic aromatic hydrocarbons under both biochemical, aqueous and atmospheric conditions.

Currently, our research is supported by the National Science Foundation, the National Institutes of Health, the Defense Threat Reduction Agency, and the US Army Medical Research Institute of Chemical Defense.

Previous members of the research group have taken on positions in industry and in academia. Recently, students have found employment at 3M, Chemical Abstracts, Dow Chemical, Marathon Oil, Procter & Gamble, Lubrizol and Vertex. Students interested in academic positions have taken assistant professor positions at diverse schools, including Bowdoin College, Indian Institute of Technology-Bombay, Iowa State University, Otterbein College, St. Louis University, Virginia Commonwealth University, and Winston-Salem State University.

Professor Hadad is accepting new graduate students for autumn 2012 (and beyond).

Selected publications since 2006 (see our research group's web page for a complete list):

Wilfong, E. M.; Kogiso, Y.; Muthukrishnan, S.; Kowatz, T.; Du, Y.; Bowie, A.; Naismith, J. H.; Hadad, C. M.; Toone, E. J.; Gustafson, T. L.  A Multidisciplinary Approach to Probing Enthalpy–Entropy Compensation and the Interfacial Mobility Model. J. Am. Chem. Soc. 2011, 133, 11515 – 11523.

So, B. R.; An, S.; Kumar, S.; Das, M.; Turner, D. A.; Hadad, C. M.; Musier-Forsyth, K. Substrate-mediated Fidelity Mechanism Ensures Accurate Decoding of Proline Codons. J. Biol. Chem. 2011, 286, 31810 – 31820.

Xue, J.; Vyas, S.; Du, Y.; Luk, H. L.; Chuang, Y. P.; But, T. Y. S.; Toy, P. H.; Wang, J.; Winter, A. H.; Phillips, D. L.; Hadad, C. M.; Platz, M. S. Time-Resolved Resonance Raman and Computational Investigation of the Influence of 4-Acetamido and 4-N-Methylacetamido Substituents on the Chemistry of Phenylnitrene. J. Phys. Chem. A 2011, 115, 7521 – 7530.

Parimal, K.; Vyas, S.; Chen, C.-H.; Hadad, C. M.; Flood, A. H.  Bond Elongation in the Anion Radical of Coordinated Tetrazine Ligands: A Crystallographic, Spectroscopic and Computational Study of a Reduced {Re(CO)₃Cl} Complex. Inorg. Chem. Acta 2011, 374, 620 – 626.

Kubicki, J.; Zhang, Y.; Vyas, S.; Burdzinski, G.; Luk, H. L.; Wang, J.; Xue, J.; Peng, H.-L.; Pritchina, E. A.; Sliwa, M.; Buntinx, G.; Gritsan, N. P.; Hadad, C. M.; Platz, M. S. Photochemistry of 2-Naphthoyl Azides. An Ultrafast Time-Resolved UV–Vis and IR Spectroscopic and Computational Study. J. Am. Chem. Soc. 2011, 133, 9751 – 9761.

Wang, B.-Y.; Turner, D. A.; Zujovic, T.; Hadad, C. M.; Badjic, J. D.  The Role of Chirality in Directing the Formation of Cup-Shaped Porphyrins and the Coordination Characteristics of Such Hosts. Chem. Eur. J. 2011, 17, 8870 – 8881.

Stojanovic, S.; Turner, D. A.; Hadad, C. M.; Badjic, J. D. Controlling Dynamic Stereoisomerism in Transition-Metal Folded Baskets. Chem. Sci. 2011, 2, 752 – 759.

Song, H.; Bao, X.; Hadad, C. M.; Ozkan, U. S.  Adsorption/Desorption Behavior of Ethanol Steam Reforming Reaction Products and Intermediates over Supported Cobalt Catalysts. Catal. Lett. 2011, 141, 43 – 54.

Vyas, S.; Muthukrishnan, S.; Kubicki, J.; McCulla, R. D.; Burdzinski, G.; Sliwa, M.; Platz, M. S.; Hadad, C. M. Ultrafast Spectroscopy and Computational Study of the Photochemistry of Diphenylphosphoryl Azide: Direct Spectroscopic Observation of a Singlet Phosphorylnitrene. J. Am. Chem. Soc. 2010, 132, 16796 – 16804.

Sichula, V.; Kucheryavy, P.; Khatmullin, R.; Hu, Y.; Mirzakulova, E.; Vyas, S.; Manzer, S. F.; Hadad, C. M.; Glusac, K. D.  Electronic Properties of N(5)-Ethyl Flavinium Ion. J. Phys. Chem. A 2010, 114, 12138 – 12147.

Bao, X.; von Deak, D.; Biddinger, E. J.; Ozkan, U. S.; Hadad, C. M.  A Computational Exploration of the Oxygen Reduction Reaction over a Carbon Catalyst Containing a Phosphinate Functional Group. Chem. Commun. 2010, 46, 8621 – 8623.

Sichula, V.; Hu, Y.; Mirzakulova, E.; Manzer, S. F.; Vyas, S.; Hadad, C. M.; Glusac, K. D. The Mechanism of N(5)-Ethyl-Flavinium Cation Formation Upon Electrochemical Oxidation of N(5)-Ethyl-4a-Hydroxyflavin Pseudobase. J. Phys. Chem. B 2010, 114, 9452 – 9461.

Vyas S.; Beck, J. M.; Xia, S.; Zhang, J.; Hadad, C. M. Butyrylcholinesterase and G116H, G116S, G117H, G117N, E197Q and G117H/E197Q Mutants: A Molecular Dynamics Study. Chemico-Biological Interactions 2010, 187, 241 – 245.

Zhang, Y.; Vyas, S.; Hadad, C. M.; Platz, M. S. An ab Initio Study of the Ground and Excited State Chemistry of Phenyldiazirine and Phenyldiazomethane. J. Phys. Chem. A 2010, 114, 5902 – 5912.

Bao, X.; Rieth, S.; Stojanovic, S.; Hadad, C. M.; Badjic, J. D. Molecular Recognition of a Transition State. Angew. Chem., Int. Ed. Engl. 2010, 49, 4816 – 4819.

Sanan, T. T.; RajanBabu, T. V.; Hadad, C. M. Mechanism and Stereoselection in a Y-Catalyzed Transacylation Reaction. A Computational Modeling Study. J. Org. Chem. 2010, 75, 2369 – 2381.

Beck, J. M.; Hadad, C. M. Reaction Profiles of the Interaction between Sarin and Acetylcholinesterase and the S203C Mutant: Model Nucleophiles and QM/MM Potential Energy Surfaces. Chemico-Biological Interactions 2010, 187, 220 – 224.

Sankaranarayanan, J.; Rajam, S.; Hadad, C. M.; Gudmundsdottir, A. D. The Ability of Triplet Nitrenes to Abstract Hydrogen Atoms. J. Phys. Org. Chem. 2010, 23, 370 – 375.

Sanan, T. T.; Muthukrishnan, S.; Beck, J. M.; Tao, P.; Hayes, C. J.; Otto, T. C.; Cerasoli, D. M.; Lenz, D. E.; Hadad, C. M. Computational Modeling of Human Paraoxonase 1: Preparation of Protein Models, Binding Studies, and Mechanistic Insights. J. Phys. Org. Chem. 2010, 23, 357 – 369.

Rieth, S.; Bao, X.; Wang, B.-Y.; Hadad, C. M.; Badjic, J. D. Gated Molecular Recognition and Dynamic Discrimination of Guests J. Am. Chem. Soc. 2010, 132, 773 - 776.

Zhang, Y.; Burdzinski, G.; Kubicki, J.; Vyas, S.; Hadad, C. M.; Sliwa, M.; Poizat, O.; Buntinx, G.; Platz, M. S. A Study of the S1 Excited State of para-Methoxy 3-Phenyl-3-Methyl Diazirine by Ultrafast Time Resolved UV-Vis and IR Spectroscopies and Theory. J. Am. Chem. Soc. 2009, 131, 13784 – 13790.

Li, G.; Parimal, K.; Vyas, S.; Hadad, C. M.; Flood, A. H.; Glusac, K. D. Pinpointing the Extent of Electronic Delocalization in the Re(I)-to-Tetrazine Charge-Separated Excited State Using Time-Resolved Infrared Spectroscopy. J. Am. Chem. Soc. 2009, 131, 11656 – 11657.

Barakat, N. H.; Zheng, X.; Gilley, C. B.; MacDonald, M.; Okolotowicz, K.; Cashman, J. R.; Vyas, S.; Beck, J. M.; Hadad, C. M.; Zhang, J. Chemical Synthesis of Two Series of Nerve Agent Model Compounds and Their Stereoselective Interaction with Human Acetylcholinesterase and Human Butyrylcholinesterase. Chem. Res. Toxicol. 2009, 22, 1669 – 1679.

Guerard, J. J.; Chin, Y.-C.; Mash, H.; Hadad, C. M. Photochemical Fate of Sulfadimethoxine in Aquaculture Waters. Environ. Sci. Technol. 2009, 43, 8587 – 8592.

Voskresenska, V.; Wilson, R. M.; Panov, M.; Tarnovsky, A. N.; Krause, J. A.; Vyas, S.; Winter, A. H.; Hadad, C. M. Photoaffinity Labeling via Nitrenium Ion Chemistry: Protonation of the Nitrene Derived from 4-Amino-3-nitrophenyl Azide to Afford Reactive Nitrenium Ion Pairs. J. Am. Chem. Soc. 2009, 131, 11535 – 11547.

Vyas, S.; Onchoke, K. K.; Rajesh, C. S.; Hadad, C. M.; Dutta, P. K. Optical Spectroscopic Studies of Mononitrated Benzo[a]pyrenes. J. Phys. Chem. A 2009, 113, 12558 – 12565.

Hayes, C. J.; Hadad, C. M. Combustion Pathways of the Alkylated Heteroaromatics: Bond Dissociation Enthalpies and Alkyl-Group Fragmentations. J. Phys. Chem. A 2009, 113, 12370 – 12379.

Hayes, C. J.; Merle, J. K.; Hadad, C. M. Chemistry of Reactive Radical Intermediates in Combustion and the Atmosphere. Advances in Physical Organic Chemistry 2009, 43, 79 – 134.

Kucheryavy, P.; Li, Guifeng; Vyas, S.; Hadad, C. M.; Glusac, K. Electronic Properties of 4-Substituted Naphthalimides. J. Phys. Chem. A 2009, 113, 6453 – 6461.

Mitsui, K.; Hyatt, S. A.; Turner, D. A.; Hadad, C. M.; Parquette, J. R. Direct Aldol Reactions Catalyzed by Intramolecularly Folded Prolinamide Dendrons: Dendrimer Effects on Stereoselectivity. Chem. Commun. 2009, 3261 – 3263.

Vyas, S.; Hadad, C. M. Reactivation of Model Cholinesterases by Oximes and Intermediate Phosphyloximes: A Computational Study. Chemico-Biological Interactions 2008, 175, 187 – 191.

Beck, J. M.; Hadad, C. M. Hydrolysis of Nerve Agents by Model Nucleophiles: A Computational Study. Chemico-Biological Interactions 2008, 175, 200 – 203.

Wang, B.; Bao, X.; Stojanovic, S.; Hadad, C. M.; Badjic, J. D. Encapsulation of Guests within a Gated Molecular Basket: Thermodynamics and Selectivity. Org. Lett. 2008, 10, 5361–5364.

Wang, B.; Bao, X.; Yan, Z.; Maslak, V.; Hadad, C. M.; Badjic, J. D. A 3-fold “Butterfly Valve” in Command of the Encapsulation’s Kinetic Stability. Molecular Baskets at Work. J. Am. Chem. Soc. 2008, 130, 15127–15133.

Rieth, S.; Yan, Z.; Xia, S.; Gardlik, M.; Chow, A.; Fraenkel, G.; Hadad, C. M.; Badjic, J. D. Molecular Encapsulation via Metal-to-Ligand Coordination in a Cu(I)-Folded Molecular Basket. J. Org. Chem. 2008, 73, 5100 – 5109.

Yan, Z.; McCracken, T.; Xia, S.; Maslak, V.; Gallucci, J.; Hadad, C. M.; Badjic, J. D. Supramolecular Catalysis at Work. Diastereoselective Synthesis of a Molecular Bowl with Dynamic Inner Space. J. Org. Chem. 2008, 73, 355 – 363.

King, E. D.; Tao, P.; Sanan, T. T.; Hadad, C. M.; Parquette, J. R. Photomodulated Chiral Induction in Helical Azobenzene Oligomers. Org. Lett. 2008, 10, 1671 – 1674.

Dhimitruka, I.; Velayutham, M.; Bobko, A. A.; Khramtsov, V. V.; Villamena, F. A.; Hadad, C. M.; Zweier, J. L. Large Scale Synthesis and Characterization of a Persistent Trityl Radical for Use in Biomedical EPR Applications and Imaging. Bioorg. Med. Chem. Lett. 2007, 17, 6801 - 6805.

Dhimitruka, I.; Bobko, A. A.; Hadad, C. M.; Zweier, J. L.; Khramtsov, V. V. Synthesis and Characterization of Amino Derivatives of Persistent Trityl Radicals as Dual Function pH and Oxygen Paramagnetic Probes. J. Am. Chem. Soc. 2008, 130, 10780 – 10787.

Vyas, S.; Hadad, C. M.; Modarelli, D. A. A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphine and Free-Base N-Confused Tetraphenylporphyrin. J. Phys. Chem. A 2008, 112, 6533 – 6549.

Markad, S. D.; Xia, S.; Snyder, N. L.; Hadad, C. M.; Peczuh, M. W. Stereoselectivity in the Epoxidation of Carbohydrate-based Oxepines. J. Org. Chem. 2008, 73, 6341 – 6354.

McCulla, R. D.; Gohar, G. A.; Hadad, C. M.; Platz, M. S. Computational study of the Curtius-like rearrangements of phosphoryl, phosphinyl, and phosphinoyl azides and their corresponding nitrenes. J. Org. Chem. 2007, 72, 9426 – 9438.

Hackett, J. C; Sanan, T. T.; Hadad, C. M. Oxidative Dehalogenation of Perhalogenated Benzenes by Cytochrome P450 Compound I. Biochemistry 2007, 46, 5924 – 5940.

Wang, J.; Kubicki, J.; Burdzinski, G.; Hackett, J. C; Gustafson, T. L.; Hadad, C. M.; Platz, M. S. Early Events in the Photochemistry of 2-Naphthyl Azide from Femtosecond UV/Vis Spectroscopy and Quantum Chemical Calculations: Direct Observation of a Very Short-Lived Singlet Nitrene. J. Org. Chem. 2007, 72, 7581 – 7586.

Yan, Z.; Xia, S.; Gardlik, M.; Seo, W.; Hadad, C. M.; Badjic, J. D. Silver(I) Mediated Folding of a Molecular Basket. Org. Lett. 2007, 9, 2301 – 2304.

Villamena, F. A.; Merle, J. K.; Hadad, C. M.; Zweier, J. L. Rate Constants of Hydroperoxyl Radical Addition to Cyclic Nitrones: A DFT Study. J. Phys. Chem. A 2007, 111, 9995 – 10001.

Villamena, F. A.; Xia, S.; Merle, J. K.; Lauricella, R.; Tuccio, R.; Hadad, C. M.; Zweier, J. L. Reactivity of Superoxide Radical Anion with Cyclic Nitrones: Role of Intramolecular H-Bond and Electrostatic Effects. J. Am. Chem. Soc. 2007, 129, 8177 – 8191.

Gabriel, C. J.; DeMatteo, M. P.; Paul, N. M.; Hadad, C. M.; Parquette, J. R. A Comparison of the Hydrodynamic and Conformational Properties of 2-Methoxy-isophthalamide and Pyridine-2,6-dicarboxamide Dendrons. J. Org. Chem. 2006, 71, 9035 – 9044.

Wasylenko, W. A.; Kebede, N.; Showalter, B. M.; Matsunaga, N.; Miceli, A. P.; Liu, Y.; Ryzhkov, L. R.; Hadad, C. M.; Toscano, J. P. Generation and Experimental Confirmation of the Triplet Ground State of Oxynitrenes. J. Am. Chem. Soc. 2006, 128, 13142 – 13150.

Burdzinski, G.; Hackett, J. C; Wang, J.; Gustafson, T.; Hadad, C. M.; Platz, M. S. Early Events in the Photochemistry of Aryl Azides from Femtosecond UV/Vis Spectroscopy and Quantum Chemical Calculations. J. Am. Chem. Soc. 2006, 128, 13402 – 13411.

Xia, S.; Villamena, F. A.; Hadad, C. M.; Kuppusamy, P.; Li, Y.; Zhu, H.; Zweier, J. L. Reactivity of Molecular Oxygen with Ethoxycarbonyl Derivatives of Tetrathiatriarylmethyl Radicals. J. Org. Chem. 2006, 71, 7268 – 7279.

Voss, L. F.; Hadad, C. M.; Allen, H. C. Competition between Atmospherically Relevant Fatty Acid Monolayers at the Air/Water Interface. J. Phys. Chem. B 2006, 110, 19487 – 19490.

Maslak, V.; Yan, Z.; Xia, S.; Gallucci, J.; Hadad, C. M.; Badjic, J. D. Design, Synthesis and Conformational Dynamics of a Gated Molecular Basket. J. Am. Chem. Soc. 2006, 128, 5887 – 5894.