Charles Edwin Webster

Charles Edwin Webster

Charles Edwin Webster

Classification

  • Faculty

Discipline

  • Biochemistry
  • Computational
  • Inorganic
  • Materials/Polymer
  • Organometallic
  • Physical

Research Summary

Computational and synthetic studies of bioinorganic, inorganic, and organometallic systems

Title

  • Professor

Contact

ewebster@chemistry.msstate.edu
662-325-7224

Address

  • Hand Lab 1120

B.S. University of West Florida, 1995
Ph.D. University of Florida, 1999

http://webster.chemistry.msstate.edu/ CV

Our research involves several areas of theoretical and computational chemistry, including areas of biological catalysis, bond activation, and structure and bonding. Model analogues (as well as complete "smaller" systems) may be studied with either density functional or ab initio methods with a high degree of success.

Select Publications

  1. W. Tan, N. Le, N. Tran, H. H. C. Lakmal, A. A. Anzeh, B. Pandey, T. Huang, E. Jackson, B. Donnadieu, V. N. Nesterov, C. E. Webster, X. Cui, "Enantioselective Hydroarylation via Chiral Transient Directing Groups: Access to Chiral Benzo-Fused Heterocycles with Collaborative Enantiomeric Control" J Amer Chem Soc, 2026 (doi)
  2. R. Mukkera, N. Le, C. I. Woo, C. E. Webster, S. E. Creutz, "A readily accessible CH anion transfer reagent for the preparation of a molybdenum methylidyne complex Open Access" Chem Sci, 2026, 17, 8780-8786. (doi)
  3. A. Regan, V. Kshirsagar, P. F. Gramelspacher, T. J. Boggess, A. S. Kshirsagar, C. E. Webster, S. E. Creutz, "AgBiS2 nanocrystal synthesis from molecular precursors: insights into the acid-catalyzed decomposition of dialkyldithiocarbamate ligands" Inorg Chem Front, 2026, 13, 2564-2581. (doi)
  4. G. Sanchez-Lecuona, G. M. Wells, M. R. Gyton, J. Zamora-Moreno, S. B. Duckett, C. E. Webster, V. Montiel-Palma, "Zwitterionic-to-cationic ruthenium carbazole complexes: structure and selective hydroboration of quinolines and pyridines" Dalton Trans, 2026, 55, 10512-10532. (doi)
  5. O. J. Garcia-de-Jesus, A. Mondragon-Diaz, B. Donnadieu, C. E. Webster, M.-A. Munoz-Hernandez, "Heterobimetallic Cooperativity in Catalytic Hydrogenation: Insights from Rh(I)-Ga(III) Complexes" Inorg Chem, 2025, 64, 21145-21155. (doi)
  6. J. A. Denny, G. M. Lang, S. Autry, V. Dixit, T. L. Woodby, A. McClellan, J. M. Trate, N. I. Hammer, C. E. Webster, T. K. Hollis "Air-stable palladium N-Heterocyclic carbene based CCC-NHC pincer complexes: Synthesis, characterization, photophysical and Raman vibrational studies, and DFT studies, plus observation of an abnormal carbene pincer"J Organomet Chem, 2025, 1023, 123419. (doi)
  7. A. G. Olivelli, C. Olelewe, L. Wolff, S. Parkin, C. E. Webster, S. G. Awuah, A. Huckaba "Stable Cu(I) Complexes for Intracellular Cu-Catalyzed Azide Alkyne Cycloaddition" Chem Eur J, 2024, 30, e202402887. (doi)
  8. N. C. Frey, K. K. Hollister, P. Müller, D. A. Dickie, C. E. Webster, R. J. Gilliard Jr. "Borafluorene-Mediated Sulfur Activation: Isolation of Boryl-Linked S7 and S8 Catenates and Related Chalcogenide Molecules" Inorg Chem, 2024, 63, 17639-17650. (doi)
  9. S. Y. Manafe, N. Le, E. C. Lambert, C. Curiac, D. Nugegoda, S. Das, L. A. Hunt, F. Qu, L. M. Whitt, I. Fedin, N. I. Hammer, C. E. Webster, J. H. Delcamp, and E. T. Papish "Sensitized and self-sensitized photocatalytic CO2 reduction to HCO2- and CO under visible light with Ni(II) CNC-pincer catalysts" ACS Catalysis, 2024, 14, 6589-6602. (doi)
  10. P. Wang, N. Le, J. D. McCool, B. Donnadieu, A. N. Erickson, C. E. Webster, X. Zhao, "Photocatalytic Hydrogen Production with A Molecular Cobalt Complex in Alkaline Aqueous Solutions" J Amer Chem Soc 2024, 146(14), 9493-9498. (doi)
  11. E. Fosu, N. Le, T. Abdulraheem, B. Donnadieu, A. L. Patrick, C. E. Webster, T. K. Hollis, "A Cationic Pt(II) Dinitrogen Adduct: Synthesis and Characterization of a CCC-aNHC Pincer Pt Complex with Abnormal N-Heterocyclic Carbene Donor Arms" Organometallics 2024, 43(4), 467-480. (doi)
  12. J. Mensah, V. K. Adiraju, J. D. Cope, R. W. Lamb, X. X. Li, B. Donnadieu, I. V. Rubtsov, C. E. Webster, T. K. Hollis, "Ligand Reorganization in the Coordination Sphere of a CCC-NHC Pincer Fe Complex and Transient Absorption Spectroscopic Characterization of [(BuCiCiCBu)2Fe]I" Organometallics 2024, 43, 273-283. (doi)
  13. D. M. N. Udayanga, N. Le, E. N. Schwirian, B. Donnadieu, K. Nash, W. Collier, C. E. Webster, and X. Cui "Synthesis of N-Fused Polycyclic Indole Derivatives via Ru(II)-Catalyzed C-H Bond Activation and Intramolecular Hydroarylation" Org. Lett. 2023, 25, 8745-8750. (doi)
  14. N. S. Abeynayake, N. Le, G. Sanchez-Lecuona, B. Donnadieu, C. E. Webster, and V. Montiel-Palma "Unexpected alkyl isomerization at the silicon ligand of an unsaturated Rh complex: combined experiment and theory" Dalton Transactions 2023, 52(44), 16159-16166. (doi)
  15. N. Le, N. L. Chuang, C. M. Oliver, A. V. Samoshin, J. T. Hemphill, K. C. Morris, S. N. Hyland, H. Guan, C. E. Webster, and T. B. Clark "Hidden Role of Borane in Directed C-H Borylation: Rate Enhancement through Autocatalysis" ACS Catalysis, 2023, 13, 12877-12893. (doi)
  16. L. J. Barrios-Vargas, N. S. Abeynayake, C. Secrist, N. Le, C. E. Webster, B. Donnadieu, D. M. Kaphan, A. D. Roy, I. A. Ibarra, V. Montiel-Palma, "Homogeneous versus MOF-supported catalysis: a direct comparison of catalytic hydroboration with Ni tripodal P3E (E = Si, Ge) complexes" Dalton Transactions 2023, 52(26), 8883-8892. (doi)
  17. L. A. Hunt, S. Das, R. W. Lamb, D. Nugegoda, C. Curiac, M. T. Figgins, E. C. Lambert, F. Qu, N. I. Hammer, J. H. Delcamp, C. E. Webster, E. T. Papish, "Ruthenium(II) Complexes of CNC Pincers and Bipyridine in the Photocatalytic CO2 Reduction Reaction to CO Using Visible Light: Catalysis, Kinetics, and Computational Insights ACS Catalysis 2023, 13(9), 5986-5999. (doi)
  18. A. D. Obi, L. A. Freeman, S. J. Coates, A. J. H. Alexis, N. C. Frey, D. A. Dickie, C. E. Webster, R. J. Gilliard, Jr. "Carbene-Calcium Silylamides and Amidoboranes" Organometallics 2022, 41(21), 3064-3072. (doi)
  19. A. D. Obi, N. C. Frey, D. A. Dickie, C. E. Webster, R. J. Gilliard, Jr. "N-Heterocyclic Carbene-Assisted Reversible Migratory Coupling of Aminoborane at Magnesium" Angew. Chem. Int. Ed. 2022, e202211496. (doi)
  20. C. M. Boudreaux, D. Nugegoda, W. Yao, N. Le, N. C. Frey, Q. Li, F. Qu, M. Zeller, C. E. Webster, J. H. Delcamp, E. T. Papish. "Low-Valent Cobalt(I) CNC Pincer Complexes as Catalysts for Light-Driven Carbon Dioxide Reduction" ACS Catalysis 2022, 12(14), 8718-8728. (doi)
  21. G. Liang, M. Zhang, C. E. Webster. "Mechanistic Studies of Oxygen-Atom Transfer (OAT) in the Homogeneous Conversion of N2O by Ru Pincer Complexes" Inorganics 2022, 10, 69. (doi)
  22. K. E. Shelar, N. Le, K. M. Mukeba, S. Dey, B. Farajidizaji, S. Athukorale, C. U. Pittman Jr., C. E. Webster, B. Donnadieu, E. Caldona, D. W. Smith, "Triphenylene containing blue-light emitting semi-fluorinated aryl ether polymers with excellent thermal and photostability" Mater Chem Front 2022, 6, 1391-1404. (doi)
  23. S. Das, D. Nugegoda, W. Yao, F. Qu, M. T. Figgins, R. W. Lamb, C. E. Webster, J. H. Delcamp, E. T. Papish. "Sensitized and Self-Sensitized Photocatalytic Carbon Dioxide Reduction Under Visible Light with Ruthenium Catalysts Shows Enhancements with More Conjugated Pincer Ligands" Euro J Inorg Chem 2022, 2022(8), e202101016. (doi)
  24. O. Oladipupo, S. R. Brown, R. W. Lamb, J. L. Gray, C. G. Cameron, A. R. DeRegnaucourt, N. A. Ward, J. F. Hall, Y. Xu, C. M. Petersen, F. Qu, A. B. Shrestha, M. K. Thompson, M. Bonizzoni, C. E. Webster, S. A. McFarland, Y. Kim, E. T. Papish. "Light-responsive and protic ruthenium compounds bearing bathophenanthroline and dihydroxybipyridine ligands achieve nanomolar toxicity towards breast cancer cells" Photochem Photobiol, 2022, 98, 102-116. (doi)
  25. L. N. Olive, E. V. Dornshuld, C. E. Webster. "The Curious Case of DMSO: A CCSD(T)/CBS(aQ56+d) Benchmark and DFT Study" J Chem Phys, 2021, 155, 114304. (doi)
  26. T. J. Summers, Q. Chenga, M. A. Palma, D.-T. Pham, D. K. Kelso, C. E. Webster, N. J. DeYonker. "Cheminformatic quantum mechanical enzyme model design: a catechol-O-methyltransferase case study" Biophysical J, 2021, 120, 3577-3587. (doi)
  27. N. C. Frey, E. V. Dornshuld, C. E. Webster. "Benchmarking the fluxional processes of organometallic piano-stool complexes" Molecules, 2021, 26, 2310. (doi)
  28. F. Qu, R. W. Lamb, C. G. Cameron, S. Park, O. Oladipupo, J. L. Gray, Y. Xu, H. D. Cole, M. Bonizzoni, Y. Kim, S. A. McFarland, C. E. Webster, E. T. Papish. "Singlet Oxygen Formation vs Photodissociation for Light-Responsive Protic Ruthenium Anticancer Compounds: The Oxygenated Substituent Determines Which Pathway Dominates" Inorg Chem, 2021, 60, 2138-2148. (doi)
  29. R. W. Lamb, A. K. Schrock, M. T. Huggins, C. E. Webster. "Predicting Absorption and Emission Maxima of Polycyclic Aromatic Azaborines: Reliable Transition Energies and Character" J Phys Chem A, 2021, 125, 3-12. (doi)
  30. E. B. Caldona, M. Zhang, G. Liang, T. K. Hollis, C. E. Webster, D. W. Smith, Jr., D. O. Wipf. "Corrosion inhibition of mild steel in acidic medium by simple azole-based aromatic compounds" J Electroanalytical Chem, 2021, 880, 114858. (doi)
  31. P. Wang, G. Liang, C. E. Webster, X. Zhao. "Structure-Functional Analysis of Hydrogen Production Catalyzed by Molecular Cobalt Complexes with Pentadentate Ligands in Aqueous Solutions" Eur J Inorg Chem, 2020, 2020, 3534-3547. (doi) (Front Cover Art)
  32. A. Obi, J. Walley, N. C. Frey, O. Wong, D. Dickie, C. E. Webster, R. J. Gilliard, Jr. "Tris(Carbene)-Stabilization of Monomeric Magnesium Cations: A Neutral, Non-tethered Ligand Approach" Organometallics, 2020, 39, 4329-4339. (doi)
  33. H. Shirley, M. T. Figgins, C. M. Boudreaux, N. P. Liyanage, R. W. Lamb, C. E. Webster, E. T. Papish, J. H. Delcamp "Impact of the Dissolved Anion on the Electrocatalytic Reduction of CO2 to CO with Ruthenium CNC Pincer Complexes" ChemCatChem, 2020, 12, 4879-4885. (doi)
  34. S. Das, D. Nugegoda, F. Qu, C. M. Boudreaux, P. E. Burrow, M. T. Figgins, R. W. Lamb, C. E. Webster, J. H. Delcamp, E. T. Papish. "Structure Function Relationships in Ruthenium Carbon Dioxide Reduction Catalysts with CNC Pincers Containing Donor Groups" Eur J Inorg Chem, 2020, 2709-2717. (doi)
  35. K. E. Krantz, S. L. Weisflog, N. C. Frey, W. Yang, D. A. Dickie, C. E. Webster, R. J. Gilliard, Jr. "Planar, Stair-Stepped, and Twisted: Modulating Structure and Photophysics in Pyrene- and Benzene-Fused N-Heterocyclic Boranes" Chem Eur J, 2020, 26, 10072-10082. (doi)
  36. P. Wang, G. Liang, N. Smith, K. Hill, B. Donnadieu, C. E. Webster, X. Zhao. "Enhanced Hydrogen Evolution in Neutral Water Catalyzed by a Cobalt Complex with a Softer Polypyridyl Ligand" Angew Chem Int Ed, 2020, 59, 12694-12697. (doi)
  37. K. E. Krantz, S. L. Weisflog, W. Yang, D. A. Dickie, N. C. Frey, C. E. Webster, R. J. Gilliard, Jr. "Extremely twisted and bent pyrene-fused N-heterocyclic germylenes" Chem Commun, 2019, 55, 14954-14957. (doi)
  38. P. R. Fontenot, B. Shan, B. Wang, S. Simpson, G, Ragunathan, A. F. Greene, A. Obanda, L. A. Hunt, N, I. Hammer, C. E. Webster, J. T. Mague, R, H. Schmehl, J, P. Donahue. "Photocatalytic H2-Evolution by Homogeneous Molybdenum Sulfide Clusters Supported by Dithiocarbamate Ligands" Inorg Chem, 2019, 58, 16458-16474. (doi)
  39. S. Das, R. R. Rodrigues, R W. Lamb, F. Qu, E. Reinheimer, C. M. Boudreaux, C. E. Webster, J. H. Delcamp, E. T. Papish "Highly Active Ruthenium CNC Pincer Photocatalysts for Visible-Light-Driven Carbon Dioxide Reduction" Inorg Chem, 2019, 58, 8012-8020. (doi)
  40. P. Wang, G. Liang, C. L. Boyd, C. E. Webster, X. Zhao "Catalytic H2 Evolution by a Mononuclear Cobalt Complex with a Macrocyclic Pentadentate Ligand" Eur J Inorg Chem, 2019, 2134-2139. (doi)
  41. Y. O. Wong, L. A. Freeman, A. D. Agakidou, D. A. Dickie, C. E. Webster, R. J. Gilliard, Jr. "Two Carbenes versus One in Magnesium Chemistry: Synthesis of Terminal Dihalide, Dialkyl, and Grignard Reagents" Organometallics, 2019, 38, 688-696. (doi)
  42. G. K. Kosgei, D. Breen, R. W. Lamb, M. Y. Livshits, L. A. Crandall, C. J. Ziegler, C. E. Webster, J. J. Rack. "Controlling Photoisomerization Reactivity Through Single Functional Group Substitutions in Ruthenium Phosphine Sulfoxide Complexes" J Am Chem Soc, 2018, 140, 9819-9822. (doi)
  43. P. Wang, G. Liang, M. R. Reddy, M. Long, K. Driskill, C. Lyons, B. Donnadieu, J. C. Bollinger, C. E. Webster, X. Zhao. "Electronic and Steric Tuning of Catalytic H2 Evolution by Cobalt Complexes with Pentadentate Polypyridyl-Amine Ligands" J Am Chem Soc, 2018, 140, 29, 9219-9229. (doi)
  44. J. A. Denny, R. W. Lamb, S. W. Reilly, B. Donnadieu, C. E. Webster, T. K. Hollis. "Investigation of Metallation/Transmetallation Reactions to Synthesize a Series of CCC-NHC Co Pincer Complexes and Their X-ray Structures" Polyhedron, 2018, 151, 568-574. (doi)
  45. H. H. C. Lakmal, J. X. Xu, X. Xu, B. Ahmed, C. Fong, D. J. Szalda, K. Ramig, A. Sygula, C. E. Webster, D. Zhang, X. Cui. "Synthesis of C-unsubstituted 1,2-Diazetidines and their Ring-opening Reactions via Selective N-N Bond Cleavage" J Org Chem, 2018, ASAP. (doi)
  46. G. Liang, T. K. Hollis, C. E. Webster. "Computational Analysis of the Intramolecular Oxidative Amination of an Alkene Catalyzed by the Extreme π-loading N-Heterocyclic Carbene Pincer Tantalum(V) Bis(imido) Complex" Organometallics, 2018, 37, 1671-1681. (doi)
  47. A. Huckaba, H. Shirley, R. W. Lamb, S. Guertin, S. Autry, H. Cheema, K. Talukdar, T. Jones, J. Jurss, A. Dass, N. I. Hammer, R. Schmehl, C. E. Webster, J. H. Delcamp. "A Mononuclear Tungsten Photocatalyst for H2 Production" ACS Catal, 2018, 8, 4838-4847. (doi)
  48. Inside Cover Art: D. B. Burks, S. Davis, R. W. Lamb, X. Liu, R. R. Rodrigues, N. P. Liyanage, Y. Sun, C. E. Webster, J. H. Delcamp, E. T. Papish. "Nickel(II) pincer complexes demonstrate that the remote substituent controls catalytic carbon dioxide reduction" Chem Commun, 2018, 54, 3819-3822. (doi)
  49. G. Liang, C. E. Webster. "The Missing Agostomer in the Fluxionality of Cyclohexenylmanganese Tricarbonyl" J Organometallic Chem, 2018, 864, 128-135. (doi)
  50. C. J. Saint-Louis, R. N. Shavnore, C. D. C. McClinton, J. A. Wilson, L. L. Magill, B. M. Brown, R. W. Lamb, C. E. Webster, A. K. Schrock, M. T. Huggins. "Synthesis, computational, and spectroscopic analysis of tunable highly fluorescent BN-1,2-azaborine derivatives containing the N-BOH moiety" Org Biomol Chem, 2017, 15, 10172-10183. (doi)
  51. G. Liang, C. E. Webster. "Phosphoramidate Hydrolysis Catalyzed by Human Histidine Triad Nucleotide Binding Protein 1 (hHint1): A Cluster-model DFT Computational Study" Org Biomol Chem, 2017, 15, 8661-8668. (doi)
  52. T. R. Helgert, C. E. Webster, T. K. Hollis, H. U. Valle, P. Hillesheim, A. G. Oliver. "Free Methylidyne? CCC-NHC Tantalum Bis(imido) Reactivity: Protonation, Rearrangement to a Mixed Unsymmetrical CCC-N-Heterocyclic Carbene/N-Heterocyclic Dicarbene (CCC-NHC-NHDC) Pincer Tantalum Bis(imido) Complex" Inorg Chim Acta, 2017, 469, 164-172. (doi)
  53. G. Liang, N. J. DeYonker, X. Zhao, C. E. Webster. "Prediction of the Reduction Potential in Transition-Metal Containing Complexes: How Expensive? For What Accuracy?" J Comput Chem, 2017, 38, 2430-2438. (doi)
  54. J. D. Cope, N. P. Liyanage, P. J. Kelley, J. A. Denny, E. J. Valente, C. E. Webster, J. H. Delcamp, T. K. Hollis. "Electrocatalytic Reduction of CO2 with CCC-NHC Pincer Nickel Complexes" Chem Commun, 2017, 53, 9442-9445. (doi)
  55. J. D. Cope, J. A. Denny, R. W. Lamb, L. E. McNamara, N. I. Hammer, C. E. Webster, T. K. Hollis. "Synthesis, characterization, photophysics, and a ligand rearrangement of CCC-NHC pincer nickel complexes: Colors, polymorphs, emission, and Raman spectra" J Organometallic Chem, 2017, 845, 258-265. (doi)
  56. S. Siek, D. B. Burks, D. L. Gerlach, G. Liang, J. M. Tesh, C. R. Thompson, F. Qu, J. E. Shankwitz, R. M. Vasquez, N. Chambers, G, J. Szulczewski, D. B. Grotjahn, C. E. Webster, E. T. Papish. "Iridium and Ruthenium Complexes of N-Heterocyclic Carbene- and Pyridinol-Derived Chelates as Catalysts for Aqueous Carbon Dioxide Hydrogenation and Formic Acid Dehydrogenation: The Role of the Alkali Metal" Organometallics, 2017, 36, 1091-1106. (doi)