Publications

Publications pertinent to our current work.

(* indicates system of known or potential atmospheric interest.)

 

Review articles

Carboxylic Sulfuric Anhydrides

  • Reynolds, A.J.; Koziol, K.J.; Drewanz, V.; Padilla, Jr., L.R.; Leopold, K.R. "Formation of Distinct Isomers via Chemical Reaction in a Supersonic Jet: The Reaction of Sulfur Trioxide with Thioacetic Acid Studied by Rotational Spectroscopy", J. Phys. Chem. A 2025, 129, 43, 9942-9950. https://doi.org/10.1021/acs.jpca.5c06025.
  • Reynolds, A.J.; Koziol, K.J.; Leopold, K.R., A Pericyclic Reaction in the Gas Phase Idendified by Rotational Spectroscopy: Reaction of a Thiocarboxylic Acid with Sufur Trioxide, ChemPhysChem 2024, https://doi.org/10.1002/cphc.202400844
  • Love, N.; Carpenter, C.A.; Huff, A.K.; Douglas, C.J.; Leopold, K.R., A Microwave and Computational Study of Pivalic Sulfuric Anhydride and the Pivalic Acid Monomer: Mechanistic Insights into the RCOOH + SO3 Reaction, J. Phys. Chem A, 2022,126, 6194-6202. https://pubs.acs.org/doi/10.1021/acs.jpca.2c04904
  • *Smith, C.J.; Huff, A.K.; Ward, R.M, Carboxylic Sulfuric Anhydrides, J. Phys. Chem. A 2020, 124, 601-612. https://pubs.acs.org/doi/full/10.1021/acs.jpca.9b09310
  • Huff, A.K.; Mackenzie, R.B.; Smith, C.J.; Leopold, K.R. A Perfluorinated Carboxylic Sulfuric Anhydride” Microwave and Computational Studies of CF3COOSO2OH, J. Phys. Chem. A 2019, 123, 2237-2243. https://pubs.acs.org/doi/10.1021/acs.jpca.9b00300
  • *Smith, C.J.; Huff, A.K.; Mackenzie, R.B.; Leopold, K.R. Hydration of and Acid Anhydride: The Water Complex of Acetic Sulfuric Anhydride, J. Phys. Chem. A 2018, 122, 4549-4554. https://pubs.acs.org/doi/10.1021/acs.jpca.8b02432
  • *Smith, C.J.; Huff, A.K.; Mackenzie, R.B.; Leopold, K.R., Observation of Two Conformers of Acrylic Sulfuric Anhydride by Microwave Spectroscopy, J. Phys. Chem. A 2017, 121, 9074-9080. https://pubs.acs.org/doi/10.1021/acs.jpca.7b09833
  • *Huff, A.K.; Mackenzie, R.B.; Smith, C.J.; Leopold, K.R., Facile Formation of Acetic Sulfuric Anhydrides: Microwave Spectrum, Internal Rotation, and Theoretical Calculations, J. Phys. Chem. A 2017, 121, 5659-5664. https://pubs.acs.org/doi/full/10.1021/acs.jpca.7b05105
  • *Mackenzie, R. B.; Dewberry, C. T.; Leopold, K. R., Gas phase Observation and Microwave Spectroscopic Characterization of Formic Sulfuric Anhydride. Science 2015, 349, 58-61. https://www.science.org/doi/10.1126/science.aaa9704

Hydrogen Bonding & Proton Transfer

  • Reynolds, A.J.; Leopold, K.R., "Partial Proton Transfer in the Gas Phase: A Spectroscopic and Computational Analysis of the Trifluoroacetic Acid  Trimethylamine Complex", J. Phys. Chem A, 2023, 127, 10632-10637. https://doi.org/10.1021/acs.jpca.3c06768
  • Huff, A.K.; Love, N.; Leopold, K.R., Microwave Study of Triflic Acid Hydrates: Evidence for the Transition from Hydrogen-Bonded Clusters to a Microsolvated Ion Pair, J. Phys. Chem. A 2021, 125, 8033-8046. https://pubs.acs.org/doi/10.1021/acs.jpca.1c06815
  • Love, N.; Huff, A.K.; Leopold, K.R., Proton Transfer in a Bare Superacid-Amine Complex: A Microwave and Computational Study of Trimethylammonium Triflate, J. Phys. Chem. A 2021, 125, 5061-5068. https://pubs.acs.org/doi/10.1021/acs.jpca.1c03345
  • *Mackenzie, R.B.; Dewberry, C.T.; Leopold, K.R., The Trimethylamine – Formic Acid Complex: Microwave Characterization of a Prototype for Potential Precursors to Atmospheric Aerosol, J. Phys. Chem. A 2016, 120, 2268-2273. https://pubs.acs.org/doi/10.1021/acs.jpca.6b01500
  • Mackenzie, R. B.; Dewberry, C. T.; Leopold, K. R., The Formic Acid - Nitric Acid Complex: Microwave Spectrum, Structure and Proton Transfer, J. Phys. Chem. A. 2014, 118, 7975-7985. https://pubs.acs.org/doi/10.1021/jp507060w
  • Sedo, G.; Leopold, K. R., Partial Proton Transfer in a Molecular Complex: Assessments From Both the Donor and Acceptor Points of View, J. Phys. Chem. A 2011, 115, 1787–1794. https://pubs.acs.org/doi/full/10.1021/jp108851t
  • *Sedo, G.; Doran, J. L.; Leopold, K. R., Partial Proton Transfer in the Nitric Acid Trihydrate Complex. J. Phys. Chem. A 2009, 113, 11301–11310. https://pubs.acs.org/doi/full/10.1021/jp9063033
  • *Craddock, M. B.; Brauer, C. S.; Leopold, K. R., Microwave Spectrum, Structure, and Internal Dynamics of the Nitric Acid Dihydrate Complex, J. Phys. Chem. A 2008, 112, 488–496. https://pubs.acs.org/doi/10.1021/jp075789f
  • *Brauer, C. S.; Sedo, G.; Leopold, K. R., Dipole Moment of the H2SO4-H2O Complex. Geophys. Res. Lett. 2006, 33, L23805. https://agupubs.onlinelibrary.wiley.com/doi/full/10.1029/2006GL028110
  • Brauer, C. S.; Craddock, M. B.; Kilian, J.; Grumstrup, E. M.; Orilall, M. C.; Mo, Y.; Gao, J.; Leopold, K.R. Amine-Hydrogen Halide Complexes: Experimental Electric Dipole Moments and a Theoretical Decomposition of Dipole Moments and Binding Energies. J. Phys. Chem. A 2006, 110, 10025–10034. https://pubs.acs.org/doi/10.1021/jp062101a
  • Hunt, S.W.; Higgins, K.J.; Craddock, M.B.; Brauer, C.S.; Leopold, K.R., Influence of a Polar Near-Neighbor on Incipient Proton Transfer in a Strongly Hydrogen Bonded Complex. J. Am. Chem. Soc. 2003, 125, 13850-13860. https://pubs.acs.org/doi/10.1021/ja030435x
  • *Fiacco, D.L.; Hunt, S.W.; Leopold, K.R., Microwave Investigation of Sulfuric Acid Monohydrate. J. Am. Chem. Soc. 2001, 105, 4504-4511. https://pubs.acs.org/doi/10.1021/ja012724w
  • *Ott, M.E.; Leopold, K.R., A Microwave Study of the Ammonia – Nitric Acid Complex. J. Phys. Chem. A 1999, 103, 1322-1328. https://pubs.acs.org/doi/10.1021/jp9841891
  • *Canagaratna, M.; Ott, M.E.; Leopold, K.R., The Nitric Acid – Water Complex: Microwave Spectrum, Structure, and Tunneling, J. Phys. Chem. A 1998, 102, 1489-1497. https://pubs.acs.org/doi/10.1021/jp980033p

Experimental Methods and Data Analysis

Partially Bonded Molecules

Electronic Structure

Other Molecules and Complexes