Benjamin P. Hay

B.S. Chemistry, University of Missouri-Columbia, 1980
Ph.D. Chemistry, University of Oregon, 1986
Postdoctoral Associate, Australian National University, 1987-1989
Postdoctoral Associate, Los Alamos National Laboratory, 1989-1991
Research Scientist, Pacific Northwest National Laboratory, 1991-1999
Chief Scientist, Pacific Northwest National Laboratory, 1999-2006
Distinguished Scientist, Oak Ridge National Laboratory, 2007 to present
Adjunct Professor, University of Alabama, 2007 to present

Other Publications:

(98) Pailloux, S.; Binyamin, I.; Kim, S.-J.; Deck, L. M.; Rapko, B. M, Hay, B. P.; Duesler, E. N.; Zakharov, L.; Kassel, S.; Rheingold, A. L.; Paine, R. T., "Unexpected Oxidation Reactivity Channels for 2-(Pyridin-2-yl)-N,N-diphenyl-acetamides." J. Org. Chem. 2007, 72, 9195-9202.

(97) Reyheller, C.; Hay, B. P.; Kubik, S., "Influence of Linker Structure on the Anion Binding Affinity of Biscyclopeptides." New. J. Chem. 2007, 31, 2095-2102.

(96) Binyamin, I.; Pailloux, S.; Hay, B. P.; Rapko, B. M.; Duesler, E. N.; Paine, R. T., "Synthesis of Propionamide Pyridine and Pyridine N-Oxide Ligands." J. Heterocyclic Chem. 2007, 44, 99-103.

(95) Werner, E. J.; Avedano, S.; Botto, M.; Hay, B. P.; Moore E. G.; Aime, S.; Raymond, K. N., "Toward the Next Generation of MRI Contrast Agents: A Tris-Hydroxypyridonate Gd(III) Complex with Increased Solubility, Hydration Number, and Relaxivity." J. Am. Chem. Soc., Comm. Ed. 2007, 129, 1870-1871.

(94) Berryman, O. O.; Bryantsev, V. S.; Stay, D. P.; Johnson, D. W.; Hay, B. P., "Structural Criteria for the Design of Anion Receptors: The Interaction of Halides with Electron-Deficient Arenes." J. Am. Chem. Soc. 2007, 129, 48-58.

(93) Ramirez, J.-Z.; Vargas, R.; Garza, J.; Hay, B. P. "Performance of the Effective Core Potentials of Ca, Hg, and Pb in Complexes with Ligands Containing N and O Donor Atoms." J. Chem. Theory Comp. 2006, 2, 1510-1519.

(92) Davis, A. V.; Firman, T. K.; Hay, B. P.; Raymond, K. N., "d-Orbital Effects on Stereochemical Non-Rigidity: A Study of TiIV and GeIV Intramolecular Dynamics." J. Am. Chem. Soc. 2006, 128, 9484-9496.

(91) Bryantsev, V. S.; Hay, B. P., "Conformational Preferences and Internal Rotation in Alkyl- and Phenyl-Substituted Thiourea Derivatives." J. Phys. Chem. A. 2006, 110, 4678-4688.

(90) Bryantsev, V. S; Hay, B. P., "De Novo Structure-Based Design of Bis-Urea Architectures for Anion Recognition." J. Am. Chem. Soc. 2006, 128, 2035-2042.

(89) Custelcean, R.; Moyer, B. A.; Bryantsev, V. S.; Hay, B. P., "Anion Binding in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups." Cryst. Growth Des. 2006, 6, 555-563.

(88) Parks, B. W.; Gilbertson, R. D.; Hutchison, J. E.; Rather, E.; Weakley, T. J. R.; Rapko, B. M.; Hay, B. P.; Sinkov, S. I.; Rogers, R. D., "Ligand Preorganization in Trivalent Lanthanide Binding by Bicyclic Malonamides Probed by Single-Phase Binding Affinity Measurements and X-Ray Crystallography." Inorg. Chem. 2006, 45, 1498-1507.

(87) Custelcean, R.; Moyer, B. A.; Hay, B. P., "A Coordinatively Saturated Sulfate Encapsulated in a Metal-Organic Framework Functionalized with Urea Hydrogen-Bonding Groups." Chem. Commun. 2005, 5971-5973 (Manuscript highlighted journal cover).

(86) Hay, B. P.; Oliferenko, A. A.; Uddin, J.; Zhang, C.; Firman, T. K., "Search for Improved Host Architectures: Application of De Novo Structure-Based Design and High Throughput Screening Methods to Identify Optimal Building Blocks for Multidentate Ethers." J. Am. Chem. Soc. 2005, 127, 17043-17053.

(85) Bryantsev, V. S.; Hay, B. P., "Influence of Substituents on the Strength of Aryl C-HoooAnion Hydrogen Bonds." Org. Lett. 2005, 7, 5031-5034.

(84) Moyer, B. A.; Bonnesen, P. V.; Custelcean, R.; Delmau, L. H.; Hay, B. P., "Strategies for Using Host-Guest Chemistry in the Extractive Separation of Ionic Guests." Kem. Ind. 2005, 54, 65-87.

(83) Vargas, R.; Garza, J.; Friesner, R. A.; Stern, H.; Hay, B. P.; Dixon, D. A., "Reply to Comment by Frey and Leutwyler on "Strength of the N-HoooO=C Bonds in Formamide and N-Methylacetamide Dimers", by Vargas et al., J. Phys, Chem. A. 2001, 105, 4963." J. Phys. Chem. A 2005, 109, 6991-6992.

(82) Bryantsev, V. S.; Hay, B. P., "Using the MMFF94 Model to Predict Structures and Energies for Hydrogen-Bonded Urea-Anion Complexes." J. Mol. Struct. (THEOCHEM) 2005, 725, 177-182.

(81) Bryantsev, V. S.; Hay, B. P., "Are C-H Groups Significant Hydrogen Bonding Sites in Anion Receptors? Benzene Complexes with Cl-, NO3-, and ClO4-."J. Am. Chem. Soc., Comm. Ed. 2005, 127, 8282-8283.

(80) Gan, X.; Rapko, B. M.; Duessler, E. N.; Benjamin I.; Paine, R. T.; Hay, B. P., "The Synthesis and Lanthanide Coordination Chemistry of 2,6-Bis[(dicyclohexyl)phosphino- methyl]pyridine N,P,P -trioxide. The Crystal Structure of 2,6-Bis[(dicyclohexyl)phosphino-methyl] Pyridine N,P,P -trioxide Erbium(III) Nitrate." Polyhedron 2005, 24, 469-474.

(79) Hay, B. P.; Firman, T. K.; Moyer, B. A., "Achieving Anion Shape Recognition through the Complementary Placement of Urea Donor Groups." J. Am. Chem. Soc. 2005, 127, 1810-1819.

(78) Bryantsev, V. S.; Firman, T. K.; Hay, B. P., "Conformational Analysis and Rotational Barriers of Alkyl- and Phenyl-Substituted Urea Derivatives." J. Phys. Chem. A. 2005, 109, 832-842.

(77) Sinkov, S. I.; Rapko, B. M.; Lumetta, G. J.; Hay, B. P.; Hutchison, J. E.; Parks, B. W., "Bicyclic and Acyclic Diamides: Comparison of Their Aqueous Phase Binding Constants with Am(III), Pu(IV), Np(V) and U(VI)." Inorg. Chem. 2004, 43, 8404-8413.

(76) Hay, B. P.; Werner, E. J.; Raymond, K. N., "Estimating the Number of Bound Waters in Gd(III) Complexes Revisited. Improved Methods for the Prediction of q-Values." Bioconjugate Chemistry 2004, 15, 1496-1502.

(75) Hay, B. P.; Gutowski, M.; Dixon, D. A.; Garza, J.; Vargas, R.; Moyer, B. A., "Structural Criteria for the Rational Design of Selective Ligands. Convergent Hydrogen Bonding Sites for the Nitrate Anion." J. Am. Chem. Soc. 2004, 126. 7925-7934.

(74) Hay, B. P.; Firman, T. K.; Lumetta, G. J.; Rapko, B. M.; Garza, P. A.; Sinkov, S. I.; Hutchison, J. E., "Toward the Computer-Aided Design of Metal Ion Sequestering Agents." J. Alloys Comp. 2004, 374, 416-419.

(73) Hay, B. P.; Dixon, D. A.; Lumetta, G. J.; Vargas, R.; Garza, J., "Structural Aspects of Hydrogen Bonding with Nitrate and Sulfate: Design Criteria for Polyalcohol Hosts." in Fundamentals and Applications of Anion Separations; Singh, R. P. and Moyer, B. A., Eds.; Proceedings of an ACS Symposium, Kluwer Academic/Plenum: New York, 2004, Chapter 3, 43-56.

(72) Hay, B. P.; Uddin, J.; Firman, T. K., "Eight-coordinate Stereochemistries of U(IV) Catecholate and Aquo Complexes." Polyhedron 2004, 23, 145-154.

(71) Sachleben, R. A.; Bryan, J. C.; Brown, G. M.; Dabestani, R.; Engle, N. L.; Haverlock, T. J.; Hay, B. P. ; Li, H.-F.; Urvoas, A.; Moyer, B. A., "Rational Design of Cesium-Selective Ionophores and Chemosensors: Dihydrocalix[4]arene Crown-6 Ethers." European J. Org. Chem. 2003, 4862-4869.

(70) Bryan, J. C.; Sachleben, R. A.; Eagle, C. T.; Hay, B. P., "Design, Synthesis, and Structure of Novel Cesium Receptors." J. Chem. Crystallogr. 2003, 33, 349-355.

(69) Lumetta, G. J.; Rapko, B. M.; Hay, B. P.; Garza, P. A.; Hutchison, J. E.; Gilbertson, R. D., "A Novel Bicyclic Diamide with High Binding Affinity for Trivalent f-Block Elements." Solv. Extr. Ion Exch. 2003, 21, 29-39.

(68) Hay, B. P.; Firman, T. K., "HostDesigner: A Program for the de Novo Structure-Based Design of Molecular Receptors with Binding Sites that Complement Metal Ion Guests." Inorg. Chem. 2002, 41, 5502-5512.

(67) Bluhm, M.; Hay, B. P.; Sanggoo, S. K.; Dertz, E. A.; Raymond, K. N., "Corynebactin and a Serine Trilactone Based Analogue - Chirality and Molecular Modeling of Ferric Complexes." Inorg. Chem. 2002, 41, 5475-5478.

(66) Lumetta, G. J.; Rapko, B. M.; Garza, P. A.; Hay, B. P.; Gilbertson, R. D.; Weakley, T. J. R.; Hutchison, J. E., "Deliberate Design of Ligand Architecture Yields Dramatic Enhancement of Metal Ion Affinity." J. Am. Chem. Soc., Comm. Ed. 2002. 124, 5644-5645 and highlighted in Science Magazine (2002, 296, 985) and Chemical and Engineering News (2002, 80(20), 37).

(65) Bryan, J. C.; Gakh, A. A.; Sachleben, R. A.; Hay, B. P., "Refinement of the Crystal Structure of (9,10-triptyceno)-25-crown-7 measured at 173K." Zeit. Kristallogr. 2002, 217, 225-227.

(64) Vargas, R.; Garza, J.; Hay, B. P.; Dixon, D. A., "MP2 and DFT Conformational Study of the Alanine Dipeptide." J. Phys. Chem. A 2002, 106, 3213-3218.

(63) Hay, B. P.; Dixon, D. A.; Bryan, J. C.; Moyer, B. A., "Crystallographic Evidence for Oxygen Acceptor Directionality in Oxyanion Hydrogen Bonds." J. Am. Chem. Soc., Comm. Ed. 2002, 124, 182-183.

(62) Bryan, J. C.; Engle, N. L.; Sachleben, R. A.; Hay, B. P., "Tribenzo-18-crown-6 Acetonitrile Solvate." Acta Cryst. 2001, C57, 1359-1360.

(61) Bryan, J. C.; Hay, B. P., "Molecular Recognition by Cesium Tetrabenzo-24-crown-8." Invited Paper, Structural Chemistry 2001, 12, 283-290.

(60) Hay, B. P.; Dixon, D. A.; Vargas, R.; Garza, J.; Raymond, K. N., "Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure-Stability Relationship for Iron(III) Complexation by Tris-Catecholamide Siderophores." Inorg. Chem. 2001, 40, 3922-3935.

(59) Vargas, R.; Garza, J.; Friesner, R. A.; Stern, H.; Hay, B. P.; Dixon, D. A., "The Strength of the N-HoooO and C-HoooO Bonds in Formamide and N-Methylacetamide Dimers." J. Phys. Chem. A 2001, 105, 4963-4968.

(58) Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P., "Conformational Analysis of N-Benzylformamide." J. Mol. Struct. (THEOCHEM) 2001, 541, 243-251.

(57) Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P., "C(sp2)-C(aryl) Bond Rotation Barrier in N-Methylbenzamide." J. Phys. Chem. A. 2001, 105, 774-778.

(56) Hay, B. P.; Hancock, R. D., "The Role of Donor Group Orientation as a Factor in Metal Ion Recognition by Ligands." Coord. Chem. Rev. 2001, 212, 61-78.

(55) Rapko, B. M.; McNamara, B. K.; Lumetta, G. J.; Rogers, R. D.; Broker, G.; Hay, B. P., "Coordination of Lanthanide Ions Containing Non-Coordinating Counteranions with N,N,N',N'-Tetramethylsuccinamide (TMSA). I. Preparation and Characterization of [(TMSA)4Ln][A]3, A = ClO4-, CF3SO3-." Inorg. Chem. 2000, 39, 4858-4867.

(54) Hay, B. P.; Nicholas, J. B.; Feller, D., "Novel Binding Modes in Tetramethoxycalix[4]arene: Implications for Ligand Design." J. Am. Chem. Soc. 2000, 122, 10083-10089.

(53) Delmau, L. H.; Bryan, J. C.; Engle, N. L.; Sachleben, R. A.; Moyer, B. A.; Hay, B. P., "Benzyl Phenol Derivatives: Building Blocks for Calixarenes." in Calixarene Molecules for Separations; Lumetta, G.J.; Rogers, R. D., Gopalan, A. S., Eds.; ACS Symposium Series 757, American Chemical Society: Washington, DC, 2000.

(52) Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P., "Conformational Analysis of N,N,N',N'-Tetramethylsuccinamide: Importance of C-HoooO Hydrogen Bonds?" J. Phys. Chem. A 2000, 104, 5115-5121.

(51) Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P., "How Strong is the C(alpha)-HoooO=C Hydrogen Bond?" J. Am. Chem. Soc. 2000, 122, 4750-4755 and highlighted in C&E News,Volume 78, Page 15 News of the Week article "Protein Folding. Weak Hydrogen Bonds in Peptide Backbones May Play Significant Role."

(50) Bryan, J. C.; Lavis, J.; Hay, B. P.; Sachleben, R. A., "N-Ethyl, aza, tribenzo-21-crown-7." Acta Cryst. 2000, C56, 391-392.

(49) Nicholas, J. B.; Hay, B. P., "Anisole as an Ambident Ligand: Ab Initio Molecular Orbital Study of Alkali Metal Cations Binding to Anisole." J. Phys. Chem. A 1999, 103, 9815-9820.

(48) Dietz, M. L.; Felinto, C.; Rhoads, S.; Clapper, M.; Finch J. W.; Hay, B. P., "Comparison of Column Chromatographic and Precipitation Methods for the Purification of a Macrocyclic Polyether Extractant." Sep. Sci. Tech. 1999, 34, 2943-2956.

(47) Rapko, B. M.; McNamara, B. K.; Rogers, R. D.; Lumetta, G. J.; Hay, B. P., "The Coordination of Lanthanide Nitrates with N,N,N',N'-Tetramethylsuccinamide and N,N,N',N'-Tetrahexylsuccinamide." Inorg. Chem. 1999, 38, 4585-4592.

(46) Sachleben, R. A.; Urvoas, A.; Bryan, J. C.; Haverlock, T. J.; Hay, B. P.; Moyer, B. A., "Dideoxygenated Calix[4]arene Crown-6 Ethers Prefer the 1,3-Alternate Conformation and Exhibit Enhanced Selectivity for Cesium over Potassium and Rubidium." Chem. Commun. 1999, 1751-1752.

(45) Dietz, M. L.; Bond, A. H.; Hay, B. P.; Chiarizia, R.; Huber, V. J.; Herlinger, A. W., "Ligand Reorganization Energies as the Basis for the Design of Synergistic Metal Ion Extractants." Chem. Commun. 1999, 13, 1177-1178.

(44) Bryan, J. C.; Delmau, L. H.; Hay, B. P.; Moyer, B. A.; Rogers, L. M.; Rogers, R. D., "Cesium Recognition by Supramolecular Assemblies of 2-Benzylphenol and 2-Benzyl-phenolate." Structural Chemistry 1999, 10, 187-203.

(43) Bond, A. H.; Chiarizia, R.; Huber, V. J.; Dietz, M. L.; Herlinger, A. W.; Hay, B. P., "Synergistic Solvent Extraction of Alkaline Earth Cations into Toluene by Stereoisomers of Dicyclohexano-18-crown-6 and Di-n-octylphosphoric Acid." Anal. Chem. 1999, 71, 2757-2765.

(42) Sandrone, G.; Dixon, D. A.; Hay, B. P., "Conformational Analysis of Malonamide, N,N'-Dimethylmalonamide, and N,N,N',N'-Tetramethylmalonamide." J. Phys. Chem. 1999, 103, 3554-3561.

(41) Hay, B. P., "The Use of Molecular Mechanics in the Design of Metal Ion Sequestering Agents." in Metal Separation Technologies Beyond 2000: Integrating Novel Chemistry with Processing; Liddell, K. C.; Chaiko, D. J., Eds.; The Minerals, Metals, and Materials Society: Warrendale, Pennsylvania, 1999.

(40) Bryan, J. C.; Sachleben, R. A.; Hay, B. P., "Structural Aspects of Cesium Ion Selectivity by Tetrabenzo-24-crown-8." Inorg. Chim. Acta. 1999, 290, 86-94.

(39) Sandrone, G.; Dixon, D. A.; Hay, B. P., "C(sp2)-C(sp3) Rotational Barriers in Simple Amides: H2N-C(=O)-R, R=Methyl, Ethyl, i-Propyl, t-Butyl." J. Phys. Chem. 1999, 103, 993-902.

(38) Nicholas, J. B.; Dixon, D. A.; Hay, B. P., "Ab Initio Molecular Orbital Study of Cation-? Binding Between the Alkali Metal Cations and Benzene." J. Phys. Chem. 1999, 103, 1394-1400.

(37) Hay, B. P., "A Molecular Mechanics Method for Predicting the Influence of Ligand Structure on Metal Ion Binding Affinity." in Metal Ion Separation and Preconcentration: Progress and Opportunities; Bond, A. H.; Dietz, M. L.; Rogers, R. D., Eds.; ACS Symposium Series 716, American Chemical Society: Washington, DC, 1999.

(36) Hay. B. P.; Clement, O., "Metal Complexes", Invited Book Chapter in The Encyclopedia of Computational Chemistry, Schleyer, P. v. R.; Allinger, N. L., Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (Eds.); John Wiley & Sons:Chichester, 1998.

(35) Hay, B. P.; Clement, O.; Sandrone, G.; Dixon, D. A., "A MM3(96) Force Field for Metal Amide Complexes." Inorg. Chem. 1998, 37, 5887-5894.

(34) Clement, O.; Rapko, B. M.; Hay, B. P., "Structural Aspects of Metal-Amide Complexes." Coord. Chem. Rev. 1998, 170, 203-243.

(33) Bryan, J. C.; Sachleben, R. A.; Lavis, J. M.; Burns, J. H.; Hay, B. P., "Structural Aspects of Rubidium Ion Selectivity by Tribenzo-21-Crown-7." Inorg. Chem. 1998, 37, 2749-2755.

(32) Paulsen, M. D.; Hay, B. P., "Conformational Analysis of Crown Ethers. Part 3. Alkali and Alkaline Earth Cation Complexes of 15-Crown-5." J. Mol. Struct. (THEOCHEM) 1998, 429, 49-59.

(31) Hay, B. P.; Yang, L.; Allinger, N. L.; Lii, J.-H., "An Extended MM3(96) Force Field for Complexes of the Group 1A and 2A Cations with Ligands Bearing Conjugated Ether Donor Groups." J. Mol. Struct. (THEOCHEM) 1998, 428, 203-219.

(30) Falana, O. M.; Kock, H. F.; Roundhill, D. M.; Lumetta, G. J.; Hay, B. P., "Synthesis and Extraction Studies of 1,2- and 1,3-Disubstituted Butylcalix[4]arene Amides with Oxyions; Geometric and Conformational Effects." J. Chem. Soc. Chem. Commun. 1998, 503-504.

(29) Hay, B. P.; Yang, L.; Zhang, D.; Rustad, J. R.; Wasserman, E., "An Extended MM3(96) Force Field for Benzocrown Ethers, Calixarenes, and Spherands." J. Mol. Struct. (THEOCHEM) 1997, 417, 19-34.

(28) Wasserman, E.; Rustad, J. R.; Felmy, A. R.; Hay, B. P.; Halley, J. W., "Ewald Methods for Polarizable Surfaces with Application to Hydroxylation and Hydrogen Bonding on the (012) and (001) Surfaces of Alpha-Fe2O3." Surface Science 1997, 385, 217-239

(27) Paulsen, M. D.; Rustad, J. R.; Hay, B. P., "Conformational Analysis of Crown Ethers. Part 2. 15-Crown-5." J. Mol. Struct. (THEOCHEM) 1997, 397, 1-12.

(26) Hay, B. P.; Zhang, D.; Rustad, J. R., "Structural Criteria for the Rational Design of Selective Ligands. 2. The Effect of Alkyl Substitution on Metal Ion Complex Stability with Ligands Bearing Ethylene Bridged Ether Donors." Inorg. Chem. 1996, 35, 2650-2658.

(25) Hay, B. P.; Rustad, J. R., "Why the Addition of Neutral Oxygen Donor Groups Promotes Selectivity for Larger Metal Ions." Supramol. Chem. 1996, 6, 383-390.

(24) Rustad, J. R.; Felmy, A. R.; Hay, B. P., "Molecular Statics Calculation of Proton Binding to Goethite Surfaces: A New Approach to Estimation of Stability Constants for Multisite Surface Complexation Models." Geochim. Cosmochim. Acta 1996, 60, 1563-1576.

(23) Rustad, J. R.; Felmy, A. R.; Hay, B. P., "Molecular Statics Calculations for Iron Oxide and Oxyhydroxide Minerals: Toward a Flexible Model of the Reactive Mineral-Water Interface." Geochim. Cosmochim. Acta. 1996, 60, 1553-1562.

(22) Rustad, J. R.; Hay, B. P.; Halley, J. W., "Molecular Dynamics Simulation of Iron(III) and Its Hydrolysis Products in Aqueous Solution." J. Chem. Phys. 1995, 102, 427-431.

(21) Hay, B. P.; Rustad, J. R.; Zipperer, J. P.; Wester, D. W., "Conformational Analysis of Crown Ethers. I. 12-Crown-4." J. Mol. Struct. (THEOCHEM) 1995, 337, 39-47.

(20) Reilly, S. D.; Khalsa, G. R. K.; Ford, D. K.; Brainard, J. R.; Hay, B. P.; Smith, P. H., "Octaazacryptand Complexation of Flouride Ion." Inorg. Chem. 1995, 34, 569-575.

(19) Rustad, J. R.; Hay, B. P., "A Molecular Dynamics Study of Solvated Orthosilicic Acid and Orthosilicate Anion Using Parameterized Potentials." Geochim. Cosmochim. Acta 1995, 59, 1251-1257.

(18) Hay, B. P.; Rustad, J. R., "Structural Criteria for the Rational Design of Selective Ligands: Extension of the MM3 Force Field to Aliphatic Ether Complexes of the Alkali and Alkaline Earth Cations." J. Am. Chem. Soc. 1994, 116, 6316-6326.

(17) Hay, B. P.; Rustad, J. R.; Hostetler, C. J., "Quantitative Structure-Activity Relationship for Potassium Ion Complexation by Crown Ethers. A Molecular Mechanics and Ab Initio Study." J. Am. Chem. Soc. 1993, 115, 11158-11164.

(16) Hay, B. P., "The Application of Molecular Mechanics in Coordination Chemistry." Coord. Chem. Rev. 1993, 126, 177-236.

(15) Hay, B. P., "An Extension of Molecular Mechanics to High Coordinate Metal Complexes: Calculation of Structure in Aquo and Nitrato complexes of Lanthanide(III) Metal Ions." Inorg. Chem. 1991, 30, 2876-2884.

(14) Hay, B. P.; Sattelberger, A. P., "Synthesis, Characterization, and Electron-Transfer Reactivity of Norbornyl Complexes of Cobalt in Unusually High Oxidation States." Chemtracts 1990, 2, 130-133.

(13) Beckwith, A. L. J.; Hay, B. P.; Williams, G. M., "Generation of Alkoxy Radicals from O-Alkyl Benzenesulfonates." J. Chem. Soc. Chem. Commun. 1989, 1202-1203.

(12) Hay, B. P.; Beckwith, A. L. J., "Synthesis of N-Alkoxypyndine-2-thiones: Alkylations of the Ambident Nucleophlle Pyridine-2-thione N-Oxide and Attempted Isomerizations of 2-Alkylthiopyridine N-Oxide." J. Org. Chem. 1989, 54, 4330-4334.

(11) Beckwith, A. L. J.; Hay, B. P., "Kinetics and Mechanism of the Exo Cyclizations of Omega-Formylalkyl Radicals." J. Am. Chem. Soc. 1989, 111, 2674-2681.

(10) Pagano, T. C.; Yohannes, P. G.; Hay, B. P.; Scott, J. R.; Finke, R. G.; Marzilli, L. G., "Solution and Complete 1H and 13C NMR Assignments of the Coenzyme B12 Derivative (5'-Deoxyadenosyl)cobinamide using Modern 2D NMR Experiments, Including 600-MHz 1H NMR Data." J. Am. Chem. Soc. 1989, 111, 1484-1491.

(9) Beckwith, A. L. J.; Hay, B. P., "Kinetics of the Reversible Beta-Scission of the Cyclopentoxy Radical." J. Am. Chem. Soc. 1989, 111, 230-234.

(8) Beckwith, A. L. J.; Hay, B. P., "Generation of Alkoxy Radicals from N-Alkoxypyridinethiones." J. Am. Chem. Soc. 1988, 110, 4415-4416.

(7) Koenig, T. W.; Hay, B. P.; Finke, R. G., "Cage Effects in Organotransition Metal Chemistry. Their Importance in the Kinetic Estimation of Bond Dissociation Energies in Solution." Polyhedron 1988, 7, 1499-1516.

(6) Hay, B. P.; Finke, R. G., "Thermolysis of the Co-C Bond in Adenosylcobalamin, 4. Products, Kinetics, and Co-C Bond Dissociation Energy in Ethylene Glycol." Polyhedron 1988, 7, 1469-1481.

(5) Finke, R. G.; Hay, B. P.; Wang, Y., "Advances and Simplifications in Mechanistic Coenzym-B12 Chemistry - Chemical Precedent for Key Elementary Steps." Rec. Trav. Chim. Pay B 1987, 106, 343-343.

(4) Hay, B. P.; Finke, R. G., "Thermolysis of Adenosylcorrins. 3. Quantification of the Axial Base Effect in Adenosylcobalamin by the Synthesis and Thermolysis of Axial Base-Free Adenosylcobinamide. Insights into the Energetics of Enzyme-Assisted Cobalt-Carbon Bond Thermolysis." J. Am. Chem. Soc. 1987, 109, 8012-8018.

(3) Hay, B. P.; Finke, R. G., "Thermolysis of Adenosylcobalamin. 2. Products, Kinetics, and Co-C Bond Dissociation Energy in Aqueous Solution." J. Am. Chem. Soc. 1986, 108, 4820-4829.

(2) Finke, R. G.; Hay, B. P.; Schiraldi, D. A.; Smith, B. L.; Mayer, B. J., "Recent Advances and Simplifications in the Mechanistic Metallobiochemistry of Coenzyme B12 - Bound Radical Mechanism." Biochemistry 1985, 24, 3372-3373

(1) Finke, R. G.; Hay, B. P., "Thermolysis of Adenosylcobalamin. A Product, Kinetic, and Co-5'C Bond Dissociation Energy Study." Inorg. Chem. 1984, 23, 3041-3043.

Chemical Separations Group Staff

 Provided by Oak Ridge National Laboratory's Chemical Sciences Division 
Rev: March 2009