Dr. Lovitt’s doctoral and post-doctoral research used computer modeling to explain and predict the reactivity of organic and organometallic complexes. Using Density Functional Theory (DFT) bonding analysis tools like energy decomposition analysis, we can predict the reactivity of methane and hydrogen with transition metals which helps speed up the process of making these molecules in the lab.  Bond analysis tools like energy decomposition analysis (EDA) and atoms in molecules (AIM) build an atomic picture of bonds, which helps explain why some molecules are more stable than others.  This work can help in the creation of better catalysts for green energy production.

Current work in computational chemistry is limited to  occasional undergraduate research projects done in partnership with colleagues at local institutions.

Previous projects included

• Analysis of organometallic ‘sandwich complexes’ as potential molecular wires. Student Initial Analysis and Orbital Analysis  YouTube Animation
• Design of functional models of the beta-amyloid active site (Beta-Amyloid is suspected as a contributor to Alzheimer’s disease)

Graduate work was performed with Dr. Greg Girolami at the University of Illinois at Urbana Champaign, Dr. Thom Dunning (retired) at National Center for Super Computing Applications, and Dr. Gernot Frenking (retired) at Phillips-Universitat Marburg.

Example publications are listed here. Links to all papers are found at the OrcID profile.

• “An osmium(II) methane complex: Elucidation of the methane coordination mode” Peter J. Sempsrott; Trinh, Brian; Flener Lovitt, Charity; Capra, Nicolas; Girolami, Gregory S. Sci. Adv. 9, eadg8130(2023). DOI:10.1126/sciadv.adg8130
• “Steric and Electronic Analyses of Ligand Effects on the Stability of σ-Methane Coordination Complexes: A DFT Study” Lovitt, C.F.; Capra, N.E.; Lastowski, R.J.; Girolami, G.S. Organometallics, 2022, 41 (24), pp 3834-3844.
• “Non-Agostic M•••H-C Interactions.Synthesis, Characterization, and DFT Study of the Titanium Amide Ti₂Cl₆[N(tBu)₂]₂”  Spicer, Charles; Flener Lovitt, Charity; Girolami, Gregory: Organometallics, 2012, 31, 4894-4903.
• “Donor-Acceptor Properties of Bidentate Phosphine Complexes. DFT Study of Nickel Carbonyls and Molecular Dihydrogen Complexes” Flener Lovitt, Charity; Girolami, Gregory: Frenking, Gernot:   Organometallics, 2012, 31, 4122-4132.
• “A DFT and ab initio Benchmarking Study of Metal-Alkane Interactions and the Activation of Carbon-Hydrogen Bonds” Flener Lovitt, Charity; Woon, David; Dunning, Thom; Girolami, Gregory: J. Phys. Chem. A., 2010, 11, 1843-1851.
• “A Short Bi=Bi Double Bond Supported by a Metalloid Group 13 Ligand“ Prabusankar, Ganesan; Gemel, Christian; Parameswaran, Pattiyil; Flener, Charity; Frenking, Gernot; Fischer, Roland A.: Agnew. Chem. Intl. Ed., 2009, 48, 5526.

Post-doctoral work with Dr. Wes Borden at University of North Texas (retired)  focused on bond and spin state analysis of organic molecules with interesting structures.  Representative publications are below.

• “The Spins of the Ground States of Oxocarbons (CO)_n, n = 2 – 6. Why Is the Ground State of (CO)₄ a Triplet?” Xiaoguang Bao, Xin Zhou, Charity Flener Lovitt, Amruth Venkatraman, David A. Hrovat, Rolf Gleiter, Roald Hoffmann, and Weston Thatcher Borden; J. Am. Chem. Soc., 2012, 132, 14617-14624.
• “Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes” Flener-Lovitt, Charity; Dong, Hao; Hrovat, David A.; Gleiter, Rolf; Borden, Weston Thatcher. J. Am. Chem. Soc. 2010, 132, 14617.