Department Faculty Publications

Chemistry Department faculty publications from 2005:

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1. "Accurate heats of formation and acidities for H₃PO₄, H₂SO₄, and H₂CO₃ from ab initio electronic structure calculations." Alexeev, Y.; Windus, T. L.; Zhan, C.-G.; Dixon, D. A. Int. J. Quantum Chem. 104, 379-380 (2005).

2. "Effect of irradiation on the strength properties of polyethylene-matrix glass-reinforced plastics." Allayarov, S. R.; Smirnov, Y. N.; Belov, G. P.; Kispert, L. D.; Trasher, J. S.; Nikles, D. High Energ. Chem. 39, 295-298 (2005).

3. "Intramolecular Charge-Transfer Interactions in π-Extended Tetrathiafulvalene Derivatives." Aqad, E.; Lakshmikantham, M. V.; Cava, M. P.; Metzger, R. M.; Khodorkhovsky, V. J. Org. Chem. 70, 768-775 (2005).

4. "The generation of a metallocene-fused imidazol-2-ylidene and its mercury complex." Arduengo, A. J., III; Tapu, D.; Marshall, W. J. Angew. Chem., Int. Ed. 44, 7240-7244 (2005).

5. "A zwitterionic cyclopentadienyl annulated imidazolium salt." Arduengo, A. J.; Bannenberg, T. P.; Tapu, D.; Marshall, W. J. Tetrahedron Lett. 46, 6847-6850 (2005).

6. "Heteroferrocene: The synthesis of Bis[(3α,4,5,6,6α-η-1,3,4,5,6-pentamethylcyclopenta[d]imidazo-2-thionoyl]iron(II)." Arduengo, A. J., III; Bannenberg, T. P.; Tapu, D.; Marshall, W. J. Chem. Lett. 34, 1010-1011 (2005).

7. "Tri- and dicoordinated ions, radicals, and carbenes bearing two heteroatoms (RX₂C⁺, RX₂C·, RX₂C^-, X₂C:)," Arduengo, A. J.; Tapu, D. In Comprehensive Organic Functional Group Transformations II; Katritzky, A. R. and Taylor, R. J. K., Ed.; Elsevier, Ltd.: Oxford, UK, 2005; Vol. 4, pp 1103-1125.

8. "Heterotrinuclear propionate of chromium(III) and iron(III) with imidazole [Cr₂FeO(O₂CC₂H₅)₆(Im)₃]NO₃: synthesis, crystal structure and properties." Baca, S. G.; Revenco, M. D.; Vincent, J. B.; Arion, V. B.; Gerbeleu, N. Monograph Series of the International Conferences on Coordination Chemistry held periodically at Smolenice in Slovakia 7, 312a, 313-318 (2005).

9. "Magnet tunnel junctions for MRAM," Brown, S. L.; Gupta, A.; Klostermann, U.; Parkin, S. S. P.; Raberg, W.; Samant, M.; Trouilloud, P.; Worledge, D. C., Ger. Offen. DE 102005008353, 2005.

10. "Polyethylene glycol and solutions of polyethylene glycol as green reaction media." Chen, J.; Spear, S. K.; Huddleston, J. G.; Rogers, R. D. Green Chem. 7, 64-82 (2005).

11. "Pyridine-ring alkylation of cytotoxic r-1,c-3,c-5-tris[(2-pyridylmethyl)amino]cyclohexane chelators: Structural and electronic properties of the MnII, FeII, NiII, CuII and ZnII complexes." Childers, M. L.; Su, F.; Przyborowska, A. M.; Bishwokarma, B.; Park, G.; Brechbiel, M. W.; Torti, S. V.; Torti, F. M.; Broker, G.; Alexander, J. S.; Rogers, R. D.; Ruhlandt-Senge, K.; Planalp, R. P. Eur. J. Inorg. Chem., 3971-3982 (2005).

12. "Factors Controlling Metal-Ion Selectivity in the Binding Sites of Calcium-Binding Proteins. The Metal-Binding Properties of Amide Donors. A Crystallographic and Thermodynamic Study." Clapp, L. A.; Siddons, C. J.; Whitehead, J. R.; VanDerveer, D. G.; Rogers, R. D.; Griffin, S. T.; Jones, S. B.; Hancock, R. D. Inorg. Chem. 44, 8495-8502 (2005).

13. "The time-dependent transport of chromium in adult rats from the bloodstream to the urine." Clodfelder, B. J.; Vincent, J. B. J. Biol. Inorg. Chem. 10, 383-393 (2005).

14. "Oral administration of the biomimetic [Cr₃O(O₂CCH₂CH₃)₆(H₂O)₃]⁺ increases insulin sensitivity and improves blood plasma variables in healthy and type 2 diabetic rats." Clodfelder, B. J.; Gullick, B. M.; Lukaski, H. C.; Neggers, Y.; Vincent, J. B. J. Biol. Inorg. Chem. 10, 119-130 (2005).

15. "Identical extraction behavior and coordination of trivalent or hexavalent f-element cations using ionic liquid and molecular solvents." Cocalia, V. A.; Jensen, M. P.; Holbrey, J. D.; Spear, S. K.; Stepinski, D. C.; Rogers, R. D. Dalton Trans., 1966-1971 (2005).

16. "Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials." De Jong, W. A.; Apra, E.; Windus, T. L.; Nichols, J. A.; Harrison, R. J.; Gutowski, K. E.; Dixon, D. A. J. Phys. Chem. A 109, 11568-11577 (2005).

17. "Identification of a naturally occurring 21bp deletion in alpha2c noradrenergic receptor gene and cognitive correlates to antipsychotic treatment." De Luca, V.; Vincent, J. B.; Mueller, D. J.; Hwang, R.; Shinkai, T.; Volavka, J.; Czobor, P.; Sheitman, B. B.; Lindenmayer, J.-P.; Citrome, L.; McEvoy, J. P.; Lieberman, J. A.; Kennedy, J. L. Pharmacological Research 51, 381-384 (2005).

18. "Experimental and Computational Study of Steric and Electronic Effects on the Coordination of Bulky, Water-Soluble Alkylphosphines to Palladium under Reducing Conditions: Correlation to Catalytic Activity." DeVasher, R. B.; Spruell, J. M.; Dixon, D. A.; Broker, G. A.; Griffin, S. T.; Rogers, R. D.; Shaughnessy, K. H. Organometallics 24, 962-971 (2005).

19. "An Expedient Total Synthesis of (-)-Dactylolide and Formal Synthesis of (-)-Zampanolide." Ding, F.; Jennings, M. P. Org. Lett. 7, 2321-2324 (2005).

20. "Time-Dependent Density Functional Theory Predictions of the Vertical Excitation Energies of Silanones as Models for the Excitation Process in Porous Silicon." Dixon, D. A.; Gole, J. L. J. Phys. Chem. B 109, 14830-14835 (2005).

21. "Heats of Formation of Xenon Fluorides and the Fluxionality of XeF₆ from High Level Electronic Structure Calculations." Dixon, D. A.; de Jong, W. A.; Peterson, K. A.; Christe, K. O.; Schrobilgen, G. J. J. Am. Chem. Soc. 127, 8627-8634 (2005).

22. "Thermodynamic Properties of Molecular Borane Amines and the [BH₄^-][NH₄⁺] Salt for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory." Dixon, D. A.; Gutowski, M. J. Phys. Chem. A 109, 5129-5135 (2005).

23. "Methyl Cation Affinities of Rare Gases and Nitrogen and the Heat of Formation of Diazomethane." Dixon, D. A.; De Jong, W. A.; Peterson, K. A.; McMahon, T. B. J. Phys. Chem. A 109, 4073-4080 (2005).

24. "Synthesis of proton-ionizable acyclic, macrocyclic and macrobicyclic compounds containing one or two triazole groups." Elshani, S.; Wai, C. M.; Shreeve, J. n. M.; Rogers, R. D.; Bartsch, R. A. Journal of Heterocyclic Chemistry 42, 621-629 (2005).

25. "Development of accurate chemical equilibrium models for the Hanford waste tanks: the system Na-Ca-Sr-OH-CO₃-NO₃-EDTA-HEDTA-H₂O from 25 to 75 °C." Felmy, A. R.; Mason, M.; Qafoku, O.; Dixon, D. A. ACS Symposium Series 904, 251-281 (2005).

26. "Exploiting isolobal relationships to create new ionic liquids: novel room-temperature ionic liquids based upon (N-alkylimidazole)(amine)BH₂⁺ "boronium" ions." Fox, P. A.; Griffin, S. T.; Reichert, W. M.; Salter, E. A.; Smith, A. B.; Tickell, M. D.; Wicker, B. F.; Cioffi, E. A.; Davis, J. H., Jr.; Rogers, R. D.; Wierzbicki, A. Chem. Commun., 3679-3681 (2005).

27. "Electron Spin-Echo Envelope Modulation and Pulse Electron Nuclear Double Resonance Studies of Cu²⁺...β-Carotene Interactions in Cu-MCM-41 Molecular Sieves." Gao, Y.; Kispert, L. D.; Van Tol, J.; Brunel, L.-C. J. Phys. Chem. B 109, 18289-18292 (2005).

28. "Role of water in electron-initiated processes and radical chemistry: issues and scientific advances." Garrett, B. C.; Dixon, D. A.; Camaioni, D. M.; Chipman, D. M.; Johnson, M. A.; Jonah, C. D.; Kimmel, G. A.; Miller, J. H.; Rescigno, T. N.; Rossky, P. J.; Xantheas, S. S.; Colson, S. D.; Laufer, A. H.; Ray, D.; Barbara, P. F.; Bartels, D. M.; Becker, K. H.; Bowen, K. H., Jr.; Bradforth, S. E.; Carmichael, I.; Coe, J. V.; Corrales, L. R.; Cowin, J. P.; Dupuis, M.; Eisenthal, K. B.; Franz, J. A.; Gutowski, M. S.; Jordan, K. D.; Kay, B. D.; LaVerne, J. A.; Lymar, S. V.; Madey, T. E.; McCurdy, C. W.; Meisel, D.; Mukamel, S.; Nilsson, A. R.; Orlando, T. M.; Petrik, N. G.; Pimblott, S. M.; Rustad, J. R.; Schenter, G. K.; Singer, S. J.; Tokmakoff, A.; Wang, L.-S.; Wittig, C.; Zwier, T. S. Chem. Rev. 105, 355-389 (2005).

29. "Thermodynamic Properties of Molecular Borane Phosphines, Alane Amines, and Phosphine Alanes and the [BH₄^-][PH₄⁺], [AlH₄^-][NH₄⁺], and [AlH₄^-][PH₄⁺] Salts for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory." Grant, D. J.; Dixon, D. A. J. Phys. Chem. A 109, 10138-10147 (2005).

30. "Prediction of the Formation and Stabilities of Energetic Salts and Ionic Liquids Based on ab Initio Electronic Structure Calculations." Gutowski, K. E.; Holbrey, J. D.; Rogers, R. D.; Dixon, D. A. J. Phys. Chem. B 109, 23196-23208 (2005).

31. "Ionic liquid technologies for utilization in nuclear-based separations." Gutowski, K. E.; Bridges, N. J.; Cocalia, V. A.; Spear, S. K.; Visser, A. E.; Holbrey, J. D.; Davis, J. H., Jr.; Rogers, R. D. ACS Symposium Series 902, 33-48 (2005).

32. "Prediction of the Formation and Stabilities of Energetic Salts and Ionic Liquids Based on ab Initio Electronic Structure Calculations." Gutowski, K. E.; Holbrey, J. D.; Rogers, R. D.; Dixon, D. A. J. Phys. Chem. B 109, 23196-23208 (2005).

33. "Model for the easy-axis alignment of chemically synthesized L10 FePt nanoparticles." Harrell, J. W.; Kang, S.; Jia, Z.; Nikles, D. E.; Chantrell, R.; Satoh, A. Appl. Phys. Lett. 87, 202508/1-202508/3 (2005).

34. "Effect of metal additives on L10 ordering of chemically synthesized FePt nanoparticles." Harrell, J. W.; Nikles, D. E.; Kang, S. S.; Sun, X. C.; Jia, Z.; Shi, S.; Lawson, J.; Thompson, G. B.; Srivastava, C.; Seetala, N. V. Script. Mater. 53, 411-416 (2005).

35. "Polymer dissolution and blend formation in ionic liquids," Holbrey, J. D.; Swatloski, R. P.; Chen, J.; Daly, D.; Rogers, R. D., PCT Int. Appl. WO 2005098546, 2005.

36. "Applying ionic liquids for controlled processing of polymer materials." Holbrey, J. D.; Chen, J.; Turner, M. B.; Swatloski, R. P.; Spear, S. K.; Rogers, R. D. ACS Symposium Series 913, 71-87 (2005).

37. "Ionic liquids containing secondary hydroxyl-groups and a method for their preparation," Holbrey, J. B.; Turner, M. B.; Rogers, R. D., PCT Int. Appl. WO 2005026179, 2005.

38. "Current Rectification in a Langmuir-Schaefer Monolayer of Fullerene-bis-[4-diphenylamino-4''-(N-ethyl-N-2'''-ethyl)amino-1,4-diphenyl-1,3-butadiene] Malonate between Au Electrodes." Honciuc, A.; Jaiswal, A.; Gong, A.; Ashworth, K.; Spangler, C. W.; Peterson, I. R.; Dalton, L. R.; Metzger, R. M. J. Phys. Chem. B 109, 857-871 (2005).

39. "t-Bu-Amphos-RhCl₃·3H₂O: a highly recyclable catalyst system for the cross-coupling of aldehydes and aryl- and alkenylboronic acids in aqueous solvents." Huang, R.; Shaughnessy, K. H. Chem. Commun., 4484-4486 (2005).

40. "Synthesis of FePtAu nanoparticles in high-boiling-point solvents." Jia, Z.; Kang, S.; Nikles, D. E.; Harrell, J. W. IEEE Trans. Magn. 41, 3385-3387 (2005).

41. "Size effect on L10 ordering and magnetic properties of chemically synthesized FePt and FePtAu nanoparticles." Jia, Z.; Kang, S.; Shi, S.; Nikles, D. E.; Harrell, J. W. J. Appl. Phys. 97, 10J310/1-10J310/3 (2005).

42. "Direct synthesis and easy axis alignment of L10-FePt nanoparticles." Kang, S.; Jia, Z.; Shi, S.; Nikles, D. E.; Harrell, J. W. J. Appl. Phys. 97, 10J318/1-10J318/3 (2005).

43. "Easy axis alignment of chemically partially ordered FePt nanoparticles." Kang, S.; Jia, Z.; Shi, S.; Nikles, D. E.; Harrell, J. W. Appl. Phys. Lett. 86, 062503/1-062503/3 (2005).

44. "1-Butyl-3-methylimidazolium 3,5-dinitro-1,2,4-triazolate: a novel ionic liquid containing a rigid, planar energetic anion." Katritzky, A. R.; Singh, S.; Kirichenko, K.; Holbrey, J. D.; Smiglak, M.; Reichert, W. M.; Rogers, R. D. Chem. Commun., 868-870 (2005).

45. "Ionic liquids as solvent and solvent additives for the synthesis of sol-gel materials." Klingshirn, M. A.; Spear, S. K.; Holbrey, J. D.; Rogers, R. D. J. Mater. Chem. 15, 5174-5180 (2005).

46. "Synthesis, characterization, and application of cross-linked poly(ethylene glycol) networks used for the gelation of ionic liquids." Klingshirn, M. A.; Spear, S. K.; Holbrey, J. D.; Huddleston, J. G.; Rogers, R. D. ACS Symposium Series 913, 149-162 (2005).

47. "Palladium-catalyzed hydroesterification of styrene derivatives in the presence of ionic liquids." Klingshirn, M. A.; Rogers, R. D.; Shaughnessy, K. H. J. Organomet. Chem. 690, 3620-3626 (2005).

48. "157 nm Pellicles (Thin Films) for Photolithography: Mechanistic Investigation of the VUV and UV-C Photolysis of Fluorocarbons." Lee, K.; Jockusch, S.; Turro, N. J.; French, R. H.; Wheland, R. C.; Lemon, M. F.; Braun, A. M.; Widerschpan, T.; Dixon, D. A.; Li, J.; Ivan, M.; Zimmerman, P. J. Am. Chem. Soc. 127, 8320-8327 (2005).

49. "Nanoscratch behavior of dendrimer-mediated Ti thin films." Li, X.; Huang, F.; Curry, M.; Street, S. C.; Weaver, M. L. Trib. Lett. 19, 273-280 (2005).

50. "Six unimolecular rectifiers and what lies ahead." Metzger, R. M. Lecture Notes in Physics 680, 313-349 (2005).

51. "Variations in the magnetic anisotropy properties of epitaxial CrO₂ films as a function of thickness." Miao, G.; Xiao, G.; Gupta, A. Phys. Rev. B: Condens. Matter 71, 094418/1-094418/7 (2005).

52. "Solvent Property Characterization of Poly(ethylene glycol)/Dextran Aqueous Biphasic Systems Using the Free Energy of Transfer of a Methylene Group and a Linear Solvation Energy Relationship." Moody, M. L.; Willauer, H. D.; Griffin, S. T.; Huddleston, J. G.; Rogers, R. D. Ind. Eng. Chem. Res. 44, 3749-3760 (2005).

53. "High-resolution ¹³C NMR studies of cellulose and cellulose oligomers in ionic liquid solutions." Moulthrop, J. S.; Swatloski, R. P.; Moyna, G.; Rogers, R. D. Chem. Commun., 1557-1559 (2005).

54. "New motivation for the depolymerization products derived from poly(ethylene terephthalate) (PET) waste: a review." Nikles, D. E.; Farahat, M. S. Macromol. Mater. Eng. 290, 13-30 (2005).

55. "Kinetic study of the oxidative addition of methyl iodide to Vaska's complex in ionic liquids." P'Pool, S. J.; Klingshirn, M. A.; Rogers, R. D.; Shaughnessy, K. H. J. Organomet. Chem. 690, 3522-3528 (2005).

56. "The influence of the structure of the radical cation dimer pair of aromatic molecules on the principal values of a g-tensor: DFT predictions." Petrenko, A.; Redding, K.; Kispert, L. D. Chem. Phys. Lett. 406, 327-331 (2005).

57. "Thermodynamic Properties of the C₅, C₆, and C₈ n-Alkanes from ab Initio Electronic Structure Theory." Pollack, L.; Windus, T. L.; de Jong, W. A.; Dixon, D. A. J. Phys. Chem. A 109, 6934-6938 (2005).

58. "Persistent spectral hole burning in europium-doped sodium tellurite glass." Pulluru, C. R.; Kalluru, R. R.; Reddy, B. R.; Konovalova, T. A.; Kispert, L. D. Appl. Phys. Lett. 87, 091107/1-091107/3 (2005).

59. "Superparamagnetic nanocomposites based on poly(styrene-b-ethylene/butylene-b-styrene)/cobalt ferrite compositions." Rajan, G. S.; Stromeyer, S. L.; Mauritz, K. A.; Miao, G.; Mani, P.; Shamsuzzoha, M.; Nikles, D. E.; Gupta, A. J. Magnet. Magnet. Mater. 299, 211-218 (2005).

60. "Poly(styrene-b-ethylene/butylene-b-styrene)/cobalt ferrite magnetic nanocomposites." Rajan, G. S.; Mauritz, K. A.; Stromeyer, S. L.; Kwee, T.; Mani, P.; Weston, J. L.; Nikles, D. E.; Shamsuzzoha, M. J. Polym. Sci., B 43, 1475-1485 (2005).

61. "Ion-irradiation induced chemical ordering of FePt and FePtAu nanoparticles." Seetala, N. V.; Harrell, J. W.; Lawson, J.; Nikles, D. E.; Williams, J. R.; Isaacs-Smith, T. Nucl. Instr. Meth. Phys. ResRes., B 241, 583-588 (2005).

62. "Palladium-catalyzed cross-coupling in aqueous media: recent progress and current applications." Shaughnessy, K. H.; DeVasher, R. B. Curr. Org. Chem. 9, 585-604 (2005).

63. "Promoting effect of ionic liquids on ligand substitution reactions." Sliger, M. D.; P'Pool, S. J.; Traylor, R. K.; McNeill, J., III; Young, S. H.; Hoffman, N. W.; Klingshirn, M. A.; Rogers, R. D.; Shaughnessy, K. H. J. Organomet. Chem. 690, 3540-3545 (2005).

64. "Di-t-butyl(ferrocenylmethyl)phosphine: air-stability, structural characterization, coordination chemistry, and application to palladium-catalyzed cross-coupling reactions." Sliger, M. D.; Broker, G. A.; Griffin, S. T.; Rogers, R. D.; Shaughnessy, K. H. J. Organomet. Chem. 690, 1478-1486 (2005).

65. "Self-assembly of magnetic biofunctional nanoparticles." Sun, X.; Thode, C. J.; Mabry, J. K.; Harrell, J. W.; Nikles, D. E.; Sun, K.; Wang, L. M. J. Appl. Phys. 97, 10Q901/1-10Q901/3 (2005).

66. "Studies of the thermal behavior of Nafion membranes treated with aluminum(III)." Sun, L.; Thrasher, J. S. Polymer Degradation and Stability 89, 43-49 (2005).

67. "Ionic liquid-reconstituted cellulose composites as solid support matrices for biocatalyst immobilization." Turner, M. B.; Spear, S. K.; Holbrey, J. D.; Daly, D. T.; Rogers, R. D. Biomacromolecules 6, 2497-2502 (2005).

68. "Effect of oxygen-containing functional groups on protein stability in ionic liquid solutions." Turner, M. B.; Holbrey, J. D.; Spear, S. K.; Pusey, M. L.; Rogers, R. D. ACS Symposium Series 902, 233-243 (2005).

69. "Reply to Comment on 'Strength of the N-H...O:C Bonds in Formamide and N-Methylacetamide Dimers'." Vargas, R.; Garza, J.; Friesner, R. A.; Stern, H.; Hay, B. P.; Dixon, D. A. J. Phys. Chem. A 109, 6991-6992 (2005).

70. "Cytochrome c: A biochemistry laboratory course." Vincent, J. B.; Woski, S. A. J. Chem. Ed. 82, 1211-1214 (2005).

71. "Electronic Structure of the Hydroxo and Methoxo Oxometalate Anions MO₃(OH)^- and MO₃(OCH₃)^- (M = Cr, Mo, and W)." Waters, T.; Wang, X.-B.; Li, S.; Kiran, B.; Dixon, D. A.; Wang, L.-S. J. Phys. Chem. A 109, 11771-11780 (2005).

72. "Inhibitory effects of the guanine moiety on the Suzuki couplings of unprotected halonucleosides in aqueous media." Western, E. C.; Shaughnessy, K. H. J. Org. Chem. 70, 6378-6388 (2005).

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