logo Webster Group
Department of Chemistry
Mississippi State University
Phone: (662) 325-7224
Peer Reviewed Publications (Undergraduate and High School student coauthors noted)
  1. 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, accepted. (doi)
  2. 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, accepted. (doi)
  3. 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)
  4. 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, and 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)
  5. R. L. Letterman, N. J. DeYonker, T. J. Burkey, C. E. Webster "Calibrating Reaction Enthalpies: the Use of Density Functional Theory and the Correlation Consistent Composite Approach in the Design of Photochromic Materials" J Phys Chem A, 2016, 120, 9982-9997. (doi)
  6. C. J. Saint-Louis, L. L. Magill, J. A. Wilson, A. R. Schroeder, S. E. Harrell, N. S. Jackson, J. A. Trindell, S. Kim, A. R. Fisch, L. Munro, V. J. Catalano, C. E. Webster, P. P. Vaughan, K. S. Molek, A. K. Schrock, and M. T. Huggins "The Synthesis and Characterization of Highly Fluorescent Polycyclic Azaborine Chromophores" J Organic Chem, 2016, 81, 10955-10963. (doi)
  7. Editor's Choice Cover Article: T. R. Helgert, X. Zhang, H. K. Box, J. A. Denny, H. U. Valle, A. G. Oliver, G. Akurathi, C. E. Webster, and T. K. Hollis "Extreme π-Loading as a Design Element for Accessing Imido Ligand Reactivity. A CCC-NHC Pincer Tantalum Bis(imido) Complex: Synthesis, Characterization, and Catalytic Oxidative Amination of Alkenes" Organometallics, 2016, 35, 3452-3460. (doi)
  8. T. K. Hollis, T. R. Helgert, C. E. Webster, H. U. Valle, A. G. Oliver "CCC-NHC Tantalum Bis(imido) Reactivity: Protonation or Rearrangement to a Mixed, Unsymmetrical CCC-N-Heterocylic Carbene/N-Heterocyclic Dicarbene (CCC-NHC-NHDC) Pincer Tantalum Bis(imido) Complex" POLYMAT Contributions, 2016, 1, 120-126. (link)
  9. W. D. Clark, K. N. Leigh, C. E. Webster, T. K. Hollis. "Experimental and Computational Studies of the Mechanisms of Hydroamination/Cyclisation of Unactivated α,ω-Amino-alkenes with CCC-NHC Pincer Zr Complexes" Aust J Chem, 2016, 69, 573-582. (doi)
  10. S. W. Reilly, C. E. Webster, T. K. Hollis, H. U. Valle. "Transmetallation from CCC-NHC pincer Zr complexes in the synthesis of air-stable CCC-NHC pincer Co(III) complexes and initial hydroboration trials" Dalton Trans, 2016, 45, 2823-2828. (doi)
  11. S. W. Reilly, G. Akurathi, H. K. Box, H. U. Valle, T. K. Hollis, C. E. Webster. "β-Boration of α,β-unsaturated carbonyl compounds in ethanol and methanol catalyzed by CCC-NHC pincer Rh complexes" J. Organometallic Chem. 2016, 802, 32-38. (doi)
  12. N. J. DeYonker, C. E. Webster. "The trans-cis Isomerization of Ni(η2-TEMPO)2: Interconnections and Conformational Complexity" Inorg Chim Acta, 2015, 436, 220-229. (doi)
  13. G. E. Tyson, K. Tokmic (undergrad), C. S. Oian, D. Rabinovich, H. U. Valle, T. K. Hollis, J. T. Kelly, K. A. Cuellar, L. E. McNamara, N. I. Hammer, C. E. Webster, A. G. Oliver, M. Zhang. "Synthesis, characterization, photophysical properties, and catalytic activity of an SCS bis(N-heterocyclic thione) (SCS-NHT) Pd pincer complex" Dalton Trans, 2015, 44, 14475-14482. (doi)
  14. N. J. DeYonker, C. E. Webster. "A Theoretical Study of Phosphoryl Transfers of Tyrosyl-DNA Phosphodiesterase I (Tdp1) and the Possibility of a 'Dead-End' Phosphohistidine Intermediate" Biochemistry, 2015, 54, 4236-4247. (doi)
  15. R. G. Letterman, C. B. Duke, III, T. T. To, T. J. Burkey, C. E. Webster. "Degenerate Pathways for Metallacycle Ring Inversions: A Common Phenomenon Consistent with the Principle of Microscopic Reversibility" Organometallics, 2014, 33, 5928-5931. (doi)
  16. M. Vennampalli, G. Liang, L. Katta, C. E. Webster, X. Zhao. "Electronic Effects on a Mononuclear Co Complex with a Pentadentate Ligand for Catalytic H2 Evolution" Inorg Chem, 2014, 53, 10094-10100. (doi)
  17. J. Gladysz, R. Bedford, M. Fujita, F. Gabbaï, K. Goldberg, P. Holland, J. Kiplinger, M. Krische, J. Louie, C. Lu, J. Norton, M. Petrukhina, T. Ren, S. Stahl, D. Tilley, C. E. Webster, C. White, G. Whiteker. "2013 Organometallics Roundtable" Organometallics, 2014, 33, 1505-1527. (doi)
  18. T. R. Helgert, T. K. Hollis, A. G. Oliver, H. U. Valle, Y. Wu, C. E. Webster. "Synthesis, Characterization, and X-Ray Molecular Structure of Tantalum CCC-N-Heterocyclic Carbene (CCC-NHC) Pincer Complexes with Imidazole- and Triazole-Based Ligands" Organometallics, 2014, 33, 952-958. (doi)
  19. C. B. Duke, R. G. Letterman, J. O. Johnson, J. Barr, S. Hu, C. R. Ross, C. E. Webster, T. J. Burkey. "The Photochemistry of Arene Chromium Tricarbonyl Complexes with Tethered Pyridinyl and Propenyl Groups: Investigations of Chelate Formation, Structure, and Linkage Isomerization" Organometallics, 2014, 33, 485-497. (doi)
  20. M. Vennampalli, G. Liang, C. E. Webster, X. Zhao. "Water Oxidation by Mononuclear Ruthenium Complex with a Pentadentate Isoquinoline-Bipyridyl Ligand" Eur J Inorg Chem, 2014, 715-721. (doi)
  21. K. N. Leigh, C. E. Webster. "Theoretical Studies of Cyclic Adenosine Monophosphate dependent protein kinase: Native Enzyme and Ground-State and Transition-State Analogues" Dalton Trans, 2014, 43, 3039-43, a Hot Article. (doi)
  22. D. Isrow, N. J. DeYonker, A. Koppaka, P. Pellechia, C. E. Webster, B. Captain. "Metal - Ligand Synergistic Effects in the Complex Ni(η2-TEMPO)2. Synthesis, Structures, and Reactivity" Inorg Chem, 2013, 52, 13882-93. (doi)
  23. M. Johnson (undergrad), J. Thuman (undergrad), R. G. Letterman, C. J. Stromberg, C. E. Webster, E. J. Heilweil. "Time-Resolved Infrared Studies of a Trimethylphosphine Model Derivative of [FeFe]-Hydrogenase" J Phys Chem B, 2013, 117, 15792-15803. (doi)
  24. N. J. DeYonker, C. E. Webster. "Phosphoryl Transfers of the Phospholipase D Superfamily: A Quantum Mechanical Theoretical Study" J Am Chem Soc, 2013, 135, 13764-13774. (doi)
  25. A. J. Huckaba, B. Cao, T. K. Hollis, H. U. Valle, J. T. Kelly, N. I. Hammer, A. G. Oliver, C. E. Webster. "Platinum CCC-NHC benzimidazolyl pincer complexes: synthesis, characterization, photostability, and theoretical investigation of a blue-green emitter" Dalton Trans, 2013, 42, 8820-8826. (doi)
  26. Feature Article: J. L. Bingaman (undergrad), C. L. Kohnhorst (undergrad), G. A. Van Meter (undergrad), B. A. McElroy (undergrad), E. A. Rakowski (undergrad), B. C. Caplins (undergrad), T. A. Gutowski (undergrad), C. J. Stromberg, C. E. Webster, E. J. Heilweil. "Time-Resolved Vibrational Spectroscopy of [FeFe]-Hydrogenase Model Compounds" J Phys Chem A, 2012, 116, 7261-7271. (doi)
  27. W. M. Singh, T. Baine, S. Kudo, S. Tian, X. A. N. Ma (undergrad), H. Zhou, N. J. DeYonker, T. C. Pham, J. C. Bollinger, D. L. Baker, B. Yan, C. E. Webster, X. Zhao. "Electrocatalytic and Photocatalytic Hydrogen Production in Aqueous Solution by a Molecular Cobalt Complex" Angew Chem Int Ed, 2012, 51, 5941-5944. (doi)
  28. J. L. Smeltz, C. E. Webster, E. Ison. "Computational Investigation of the Mechanism for the Activation of CO by Oxorhenium Complexes" Organometallics, 2012, 31, 4055-4062. (doi)
  29. J. L. Griffin, M. W. Bowler, N. J. Baxter, K. N. Leigh, H. R. W. Dannatt, A. M. Hounslow, G. M. Blackburn, C. E. Webster, M. J. Cliff, J. P. Waltho. "Near attack conformers dominate β-phosphoglucomutase complexes where geometry and charge distribution reflect those of substrate" Proc Nat Acad Sci USA, 2012, 109, 6910-6915. (doi)
  30. X. Zhang, A. M. Wright, N. J. DeYonker, T. K. Hollis, N. I. Hammer, C. E. Webster, E. J. Valente. "Synthesis, air stability, photobleaching, and DFT modeling of blue light emitting platinum CCC-N-heterocyclic carbene pincer complexes" Organometallics, 2012, 31, 1664-1672. (doi)
  31. E. J. Heilweil, J. O. Johnson, K. L. Mosley, P. P. Lubet, C. E. Webster, T. J. Burkey. "Engineering Femtosecond Organometallic Chemistry: Photochemistry and Dynamics of Ultrafast Chelation of Cyclopentadienylmanganese Tricarbonyl Derivatives with Pendant Benzenecarbonyl and Pyridinecarbonyl Groups" Organometallics 2011, 30, 5611-5619. (doi)
  32. B. Radaram, J. A. Ivie (undergrad), W. M. Singh, R. M. Grudzien, J. H. Reibenspies, C. E. Webster, X. Zhao. "Water Oxidation by Mononuclear Ruthenium Complexes with TPA-Based Ligands" Inorg Chem, 2011, 50, 10564-10571. (doi)
  33. S. M. Gittermann (undergrad), R. G. Letterman, T. Jiao, G.-L. Leu, N. J. DeYonker, C. E. Webster, T. J. Burkey. "Bond Energies, Reaction Volumes, and Kinetics for σ- and π-Complexes of Mo(CO)5L" J Phys Chem A, 2011, 115, 9004-9013. (doi)
  34. B. H. G. Swennenhuis, R. Poland, N. J. DeYonker, C. E. Webster, D. J. Darensbourg, A. A. Bengali. "Ligand Displacement from TpMn(CO)2L Complexes: A Large Rate Enhancement in Comparison to the CpMn(CO)2L Analogues." Organometallics, 2011, 30, 3054-3063. (doi)
  35. K. R. Sawyer, J. F. Cahoon, J. E. Shanoski, E. A. Glascoe, M. F. Kling, J. P. Schlegel, M. C. Zoerb, M. Hapke, J. F. Hartwig, C. E. Webster, C. B. Harris. "Time-resolved IR studies on the mechanism for the functionalization of primary C-H bonds by Photoactivated Cp*W(CO)3(Bpin)." J Am Chem Soc, 2010, 132, 1848-1859. (doi)
  36. Centennial Feature Article: T. T. To, E. J. Heilweil, C. B. Duke, K. R. Ruddick, C. E. Webster, T. J. Burkey. "Development of Ultrafast Photochromic Organometallics and Photoinduced Linkage Isomerization of Arene Chromium Carbonyl Derivatives." J Phys Chem A, 2009, 113, 2666-2676. (doi)
  37. R. D. Adams, E. M. Boswell, B. Captain, S. Miao, C. Beddie, C. E. Webster, M. B. Hall, N. Dalal, N. Kaur, D. Zipse. "Disulfido iron-manganese carbonyl cluster complexes: Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)73-S2)2." J Organometallic Chem, 2008, 693, 2732-2738. (doi)
  38. L. M. Pérez, C. E. Webster, A. A. Low, M. B. Hall. "Theoretical study of the biologically important dioxo diiron diamond core structures." Theor Chem Acc, 2008, 120, 467-478. (doi)
  39. A. J. Blake, M. W. George, M. B. Hall, J. McMaster, P. Portius, X. Z. Sun, M. Towrie, C. E. Webster, C. Wilson, S. D. Zaric. "Probing the mechanism of carbon-hydrogen bond activation by photochemically generated hydridotris(pyrazolyl)borato carbonyl rhodium complexes: New experimental and theoretical investigations." Organometallics, 2008, 27, 189-201. (doi)
  40. T. T. To, C. B. Duke, C. S. Junker (undergrad), C. M. O'Brien (undergrad), C. R. Ross, C. E. Barnes, C. E. Webster, T. J. Burkey. "Linkage isomerization as a mechanism for photochromic materials: Cyclopentadienylmanganese tricarbonyl derivatives with chelatable functional groups." Organometallics, 2008, 27, 289-296. (doi)
  41. B. A. Vastine, C. E. Webster, M. B. Hall. "Carbon-hydrogen bond activation in hydridotris(pyrazolyl)borate Platinum(IV) complexes: Comparison of density functionals, basis sets, and bonding patterns." J Chem Theory Comput, 2007, 3, 2268-2281. (doi)
  42. C. E. Webster. "Computational insights into degenerate ethylene exchange with a Grubbs-type catalyst." J Am Chem Soc, 2007, 129, 7490-7491. (doi)
  43. C. E. Webster, C. L. Gross, D. M. Young, G. S. Girolami, A. J. Schultz, M. B. Hall, J. Eckert. "Electronic and steric effects on molecular dihydrogen activation in [Cp*OsH4(L)]+ (L = PPh3, AsPh3, and PCy3)." J Am Chem Soc, 2005, 127, 15091-15101. (doi)
  44. C. E. Webster, M. B. Hall. "Forty Years of Fenske-Hall Molecular Orbital Theory" in Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives, Editors: Clifford E. Dykstra, Gernot Frenking, Kwang S. Kim, and Gustavo Scuseria, Elsevier: New York, 2005, pp 1143-1165.
  45. C. Beddie, C. E. Webster, M. B. Hall. "Urea decomposition facilitated by a urease model complex: a theoretical investigation." Dalton Trans, 2005, 3542-3551. (doi)
  46. J. F. Hartwig, K. S. Cook, M. Hapke, C. D. Incarvito, Y. B. Fan, C. E. Webster, M. B. Hall. "Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes." J Am Chem Soc, 2005, 127, 2538-2552. (doi)
  47. R. D. Adams, B. Captain, M. B. Hall, J. L. Smith, C. E. Webster. "High nuclearity iridium-platinum clusters: Synthesis, structures, bonding, and reactivity." J Am Chem Soc, 2005, 127, 1007-1014. (doi)
  48. R. D. Adams, B. Captain, W. Fu, M. B. Hall, J. Manson (undergrad), M. D. Smith, C. E. Webster. "Bimetallic cluster complexes: The synthesis, structures, and bonding of ruthenum carbonyl cluster complexes containing palladium and platinum with the bulky tri-tert-butyl-phosphine ligand." J Am Chem Soc, 2004, 126, 5253-5267. (doi)
  49. R. D. Adams, B. Captain, J. L. Smith, M. B. Hall, C. L. Beddie, C. E. Webster. "Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes." Inorg Chem, 2004, 43, 7576-7578. (doi)
  50. G. Zampella, J. Y. Kravitz, C. E. Webster, P. Fantucci, M. B. Hall, H. A. Carlson, V. L. Pecoraro, L. De Gioia. "Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase." Inorg Chem, 2004, 43, 4127-4136. (doi)
  51. R. D. Adams, B. Captain, W. Fu, M. B. Hall, M. D. Smith, C. E. Webster. "Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: Synthesis, structures, and bonding." Inorg Chem, 2004, 43, 3921-3929. (doi)
  52. R. D. Adams, S. Miao, M. D. Smith, H. Farach, C. E. Webster, J. Manson (undergrad), M. B. Hall. "Nickel-manganese sulfido carbonyl cluster complexes. Synthesis, structure, and properties of the unusual paramagnetic complexes
    Cp2Ni2Mn(CO)33-E)2, E = S, Se." Inorg Chem, 2004, 43, 2515-2525. (doi)
  53. K. S. Cook, C. D. Incarvito, C. E. Webster, Y. B. Fan, M. B. Hall, J. F. Hartwig. "Rhodium silyl boryl hydride complexes: Comparison of bonding and the rates of elimination of borane, silane, and dihydrogen." Angew Chem Int Ed, 2004, 43, 5474-5477. (doi)
  54. H. D. Wang, C. E. Webster, L. M. Pérez, M. B. Hall, F. P. Gabbaï. "Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: Formation of a cation containing a C-FC bridge." J Am Chem Soc, 2004, 126, 8189-8196. (doi)
  55. C. E. Webster. "High-energy intermediate or stable transition state analogue: Theoretical perspective of the active site and mechanism of β-phosphoglucomutase." J Am Chem Soc, 2004, 126, 6840-6841. (doi)
  56. C. E. Webster, M. Y. Darensbourg, P. A. Lindahl, M. B. Hall. "Structures and energetics of models for the active site of acetyl-coenzyme A synthase: Role of distal and proximal metals in catalysis." J Am Chem Soc, 2004, 126, 3410-3411. (doi)
  57. K. A. Peterson, Y. M. Li, J. S. Francisco, P. Zou, C. E. Webster, L. M. Pérez, M. B. Hall, S. W. North. "The role of triplet states in the long wavelength absorption region of bromine nitrate." J Chem Phys, 2003, 119, 7864-7870. (doi)
  58. C. E. Webster, Y. B. Fan, M. B. Hall, D. Kunz, J. F. Hartwig. "Experimental and computational evidence for a boron-assisted, σ-bond metathesis pathway for alkane borylation." J Am Chem Soc, 2003, 125, 858-859. (doi)
  59. C. E. Webster, M. B. Hall. "De Novo design in organometallic chemistry: stabilizing iridium(V)." Coord Chem Rev, 2003, 238, 315-331. (doi)
  60. J. Eckert, C. E. Webster, M. B. Hall, A. Albinati, L. M. Venanzi. "The vibrational spectrum of Tp(3,5-Me)RhH2(H2): a computational and inelastic neutron scattering study." Inorg Chim Acta, 2002, 330, 240-249. (doi)
  61. C. E. Webster, M. B. Hall. "Factors affecting the structure of substituted tris(pyrazolyl)borate rhodium dicarbonyl complexes." Inorg Chim Acta, 2002, 330, 268-282 (doi); erratum: 2002, 336, 168-168. (doi)
  62. C. E. Webster, M. B. Hall. "Theoretical studies of inorganic and organometallic reaction mechanisms. 20. Carbon-hydrogen and carbon-carbon bond activation of cyclopropane by cationic iridium(III) and neutral rhodium(I) and iridium(I) complexes." Organometallics, 2001, 20, 5606-5613. (doi)
  63. C. E. Webster, D. A. Singleton, M. J. Szymanski, M. B. Hall, C. Y. Zhao, G. C. Jia, Z. Y. Lin. "Minimum energy structure of hydridotris(pyrazolyl)borato iridium(V) tetrahydride is not a C3v capped octahedron." J Am Chem Soc, 2001, 123, 9822-9829. (doi)
  64. C. E. Webster, M. B. Hall. "The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase." J Am Chem Soc, 2001, 123, 5820-5821. (doi)
  65. C. E. Webster, A. Cottone, R. S. Drago. "Multiple equilibrium analysis description of adsorption on Na-mordenite and H-mordenite." J Am Chem Soc, 1999, 121, 12127-12139.
  66. C. R. Bowers, V. Storhaug, C. E. Webster, J. Bharatam, A. Cottone, R. Gianna, K. Betsey (High School student), B. J. Gaffney. "Exploring surfaces and cavities in lipoxygenase and other proteins by hyperpolarized xenon-129 NMR." J Am Chem Soc, 1999, 121, 9370-9377.
  67. S. Joerg, C. E. Webster, R. S. Drago, J. Sales. "Extension of the electrostatic-covalent model to 2:1 adducts." Polyhedron, 1999, 18, 1097-1106.
  68. C. E. Webster, R. S. Drago. "The multiple equilibrium analysis quantitative prediction of single and multi-component adsorption isotherms on carbonaceous and zeolitic solids." Microporous Mesoporous Mater, 1999, 33, 291-306.
  69. C. E. Webster, R. S. Drago, M. C. Zerner. "A method for characterizing effective pore sizes of catalysts." J Phys Chem B, 1999, 103, 1242-1249.
  70. C. E. Webster, J. P. Osegovic, B. J. Scott, S. C. Dias. "A thermodynamic analysis of the Cal-Ad method with respect to gas-solid calorimetry." Microporous Mesoporous Mater, 1999, 31, 205-209.
  71. C. E. Webster, R. S. Drago, M. C. Zerner. "Molecular dimensions for adsorptives." J Am Chem Soc, 1998, 120, 5509-5516.
  72. R. S. Drago, C. E. Webster, J. M. McGilvray. "A multiple-process equilibrium analysis of silica gel and HZSM-5." J Am Chem Soc, 1998, 120, 538-547.

Awarded Patent
Xuan Zhao and Charles E. Webster, Novel metal complex catalysts and uses thereof including hydrogen production, From U.S. Pat. Appl. Publ. (2015), US 20150021197 A1 20150122.

Recent News

Aug 2015
$6 million NSF RII Track-2 FEC: "Feeding and Powering the World" funded!

July 2014
Webster Group moved to Mississippi State University

June 2014
Dr. Webster co-organized and presented at "Making and Breaking Bonds with Light" at Telluride Science Research Center

April 2014
Katie Leigh accepted tenure-track faculty position! Congratulations Katie!