Libero (Lee) Bartolotti

Physical and Computational Chemistry

Office: SZ 505
Phone: 252-328-9762

  • PhD, Chemistry, Southern Illinois University, 1976
  • BS, University of Illinois, Urbana, 1968

Research Overview

Our research group is concerned with the development and application of the concepts and techniques of density functional theory to problems of chemical interest.  Current studies focus on the application of density functional theory to environmental chemistry.  We have developed a suite of software that allows the determination of 1-dimensional potential surfaces (PES) of chemical reactions.   This information allows us to elucidate the chemical mechanisms, thermodynamics, and kinetics of chemical reactions occurring in the gas phase.  A recent project looked at the reaction of the OH radical with MPAN (methacryloylperoxynitrate) to product HAC (hydroxy acetone) and MAE (methacrylic acid epoxide). The resulting PES was used in a master equation solver to estimate the total rate constant for the reaction and to determine product yields.  We are also involved in modeling protein-membrane interactions.  A recent project involved the interaction of the binary complex of human tissue factor and factor VIIa with a POPC/POPS lipid bilayer.   In collaboration with Professor Yumin Li, we are investigating the interaction of the tetramer annexin A2/S100A(10/11) with a POPC/POPS/PI(4,5)P2/Cholesterol membrane.

See more at Dr. Bartolotti’s website.

Selected Publications

Mechanistic Investigation of Site-specific DNA Methylating Agents Targeting Breast Cancer Cells, L. L. Lowder, M. Powell, S. E. Miller, R. J. K. J. Kishton, R. J. Kishton, C. B. Kelly, C. B. Cribb, K. Mastro-Kishton, M. Chelvanambi, P. T. Do, R. R. Govindapur, S. E. Wardell, D. P. McDonnell, L. J. Bartolotti, G. R. Akkaraju, A. R. Frampton, and S. Varadarajan, J. Med. Chem.64, 12651-12669 (2021).

Impact of Local Electrostatics on the Redox Properties of Tryptophan Radicals in Azurin: Implications for Redox-Active Tryptophans in Proton-Coupled Electron Transfer, K. Tyson, A. Davis, J. Norris, L. Bartolotti, E. Hvastkovs, and A. Offenbacher, J. Phys. Chem. Lett.11, 2408-2413 (2020).

Theoretical Probe to the Mechanism of Pt-Catalyzed C-H Acylation Reaction: Possible Pathways for the Acylation Reaction of a Platinacycle, E. Warden, L. Bartolotti, S. Shouquan and Y. Li, Inorg. Chem.59, 555-562 (2020).

Multigenerational Theoretical Study of Isoprene Peroxy Radical 1-5 Hydrogen Shift Reactions that Regenerate HOx Radicals and Produce Highly Oxidized Molecules, I.R. Piletic, R. Howell, L.J. Bartolotti, T. Kleindienst, S.M. Kaushik, and E.O. Edney, J. Phys. Chem. A, published online January 2019.

Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules, S. Khire, L. Bartolotta, and S. Gadre, J. Chem. Phys., 149, 064112(1-8) (2018).

Noncovalent Interactions Underlying Binary Mixtures of Amino Acid based Ionic Liquids: Insights from Theory, S.S. Rao, L.J. Bartolotti and S.P. Gejji, Phys. Chem. Chem. Phys., 19, 29561-29582 (2017).

Barrierless Reactions with Loose Transition States Govern the Yields and Lifetimes of Organic Nitrates Derived from Isoprene I. Piletic, E. Edney, L. Bartolotti, J. Phys. Chem A, 121, 8306-8321 (2017).

Glycoconjugated Site-selective DNA-Methylating Agent Targeting Glucose Transporters on Glioma Cells, M.K. Buchanan, C.N. Needham, N.E. Neill, M.C. White, C.B. Kelley, K. Mastro-Kishton, L.M. Chauvigne-Hines, T.J. Goodwin, A.L. McIver, L.J. Bartolotti, A.R. Frampton, A.J.Bourdelais and S. Varadarajan, Biochemistry, 56, 421-440 (2017).

Probing Molecular Interactions in Functionalized Asymmetric Quaternary Ammonium Based Dicationic Ionic Liquids, P. Verma, L. Bartolotti, S. Gejji, J. Phys. Chem. A, 120, 7732-7744 (2016).

Encaged molecules in external electric fields: a molecular ‘tug-of-war’, N. Gurav, S. Gejji, L. Bartolotti, and R. Pathak, J. Chem. Phys., 145, 074302,15 (2016).

Utility of the Nudged Elastic Band Method in Identifying the Minimum Energy Path of an Elementary Organometallic Reaction Step, K.E. Mcpherson, L.J. Bartolotti, A.T. Morehead and A.L. Sargent, Organometallics,35, 1861-1865 (2016).

The Quadrapolar Character of the Markovnikov Reaction Transition State, S. Franzen, K.H. Cochran, J. Weng, L. Bartolotti, B. Delley, Chemical Physics, 464, 46-54 (2016).

Aerobic oxidation of beta-isophorone by tetraphenylporphyrin catalysts in pyridine solution, E. Burns, T. Huang, W.W. Weare, L. Bartolotti, X. Wang, J..Yao, H. Li and S. Franzen, J. Molec. Catalysis A: Chemical, 410, 110-120 (2015).

N-terminal of Annexin A1 as a Secondary Membrane Binding Site, M. Donohue, L.J. Bartolotti and Y. Li, Proteins:Structure, Function, and Bioinformatics, 82, 2936-2942 (2014).

The Coupling of Tautomerization to Hydration in the Transition State on the Pyrimidine Photohydration Reaction Path, S. Franzen, B. Skalaski, L. Bartolotti and B. Delley,PhysChemChemPhys, 16, 20164-20174 (2014).

Water clusters (H2O)n [n=9-20] in external electric fields: Exotic O-H stretching frequencies near breakdown,, L.J. Bartolotti, D. Rai, A.D. Kulkari, R. Pathak, and S.P. Gejji, Comp. Theor. Chem., 1044, 66-73 (2014).

Photochemistry of 6-amino-2-azido, 2-amino-6-azido and 2,6-diazido analogues of purine ribonucleosides in aqueous solutions, K. Komodzinski, J. Lepczynska, Z. Gdaniec, L. Bartolotti, B. Delley, S. Franzen, and B. Skalski, Photochem. Photobiol. Sci, 13, 563-573 (2014).