Publications

  • 21. The Reductive Cleavage of Sulfones and Sulfonamides By a Neutral Organic Super-Electron Donor (s.e.d) Reagant.

    Schöenebeck, F.; Murphy, J. A.; Zhou, S-z.; Uenoyama, Y.; Miclo, Y.; Tuttle, T.

    J. Am. Chem. Soc. 2007 129 13368

  • 20. The Reactivity of Calicheamicin Gamma1I in the Minor Groove of DNA: The Decisive Role of the Environment

    Kraka, E.; Tuttle, T.; Cremer, D.

    Chem. Eur. J. 2007 13 9256

  • 19. A QM/MM Study of the Bergman Reaction of Dynemicin A in the Minor Groove of DNA

    Tuttle, T.; Kraka, E.; Thiel, W.; Cremer, D.

    J. Phys. Chem. B, 2007 111 8321

  • 18. Substrate Orientation in 4-oxalocrotonate Tautomerase and its Effect on QM/MM Energy Profiles.

    Tuttle, T.; Thiel, W.

    J. Phys. Chem. B 2007 111 7665

  • 17. The Generation of Aryl Anions By Double Electron Transfer To Aryl Iodides From a Neutral Ground-state Organic Super-electron Donor.

    Murphy, J. A.; Zhou, S-z.; Thomson, D. W.; Schöenebeck, F.; Mahesh, M.; Park, S. R.; Tuttle, T.; Berlouis, L. E. A.

    Angew. Chem. Int. Ed. 2007 46 5178

  • 16. Mechanism of Olefin Hydrosilylation Catalyzed By [RuCl(NCCH3)5]+: a DFT Study.

    Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; Hofmann, M.; Weis, J.

    J. Organomet. Chem. 2007 692 2282

  • 15. Latrunculin Analogues with Improved Biological Profiles By “diverted Total Synthesis”: Preparation, Evaluation and Computational Analysis.

    Fürstner, A.; Kirk, D.; Fenster, M. D. B.; Aïssa, C.; De Souza, D.; Nevado, C.; Tuttle, T.; Thiel, W.; Müller, O.

    Chem. Eur. J. 2007 13 135

  • 14. Understanding the Enzymatic Activity of 4-oxalocrotonate and its Mutant Analogs: a Computational Study.

    Tuttle, T.; Keinan, E.; Thiel, W.

    J. Phys. Chem. B 2006 110 19685

  • 13. Mechanism of Olefin Hydrosilylation Catalyzed By RuCl2(CO)2(PPh3)2: a DFT Study.

    Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; Hofmann, M.; Weis, J.

    Organometallics 2006 25 4504

  • 12. The Ozonation of Silanes and Germanes: An Experimental and Theoretical Investigation

    Cerkovnik, J.; Tuttle, T.; Kraka, E.; Lendero, N.; Plesnicar, B.; Cremer, D.

    J. Am. Chem. Soc. 2006 128 4090

  • 11. Docking, Triggering, and Biological Activity of Dynemicin a in DNA: a Computational Study.

    Tuttle, T.; Kraka, E.; Cremer, D.

    J. Am. Chem. Soc. 2005 127 9469

  • 10. Elucidation of the Electronic Structure of Molecules with the Help of NMR Spin-spin Coupling Constants: the FH Molecule.

    Grafenstein, J.; Tuttle, T.; Cremer, D.

    J. Phys. Chem. A 2005 109 2325

  • 9. Analysis of Long-range NMR Spin-spin Coupling in Polyenes and the π-mechanism.

    Grafenstein, J.; Tuttle, T.; Cremer, D.

    Phys. Chem. Chem. Phys. 2005 7 452

  • 8. Hemiortho Esters and Hydrotrioxides As the Primary Products in the Low-temperature Ozonation of Cyclic Acetals: An Experimental and Theoretical Investigation.

    Tuttle, T.; Cerkovnik, J.; Plesnicar, B.; Cremer, D.

    J. Am. Chem. Soc. 2004 126 16093

  • 7. Analysis of the NMR Through-space Coupling Mechanism Between F-19 Atoms.

    Tuttle, T.; Grafenstein, J.; Cremer, D.

    Chem. Phys. Lett. 2004 394 5

  • 6. Decomposition of Nuclear Magnetic Resonance Spin-spin Coupling Constants Into Active and Passive Orbital Contributions.

    Grafenstein, J.; Tuttle, T.; Cremer, D.

    J. Chem. Phys. 2004 120 9952

  • 5. Investigation of the Nmr Spin-spin Coupling Constants Across the Hydrogen Bonds in Ubiquitin: the Nature of the Hydrogen Bond As Reflected By the Coupling Mechanism.

    Tuttle, T.; Kraka, E.; Wu, A.; Cremer, D.

    J. Am. Chem. Soc. 2004 126 5093

  • 4. Analysis of the NMR Spin−Spin Coupling Mechanism Across a H−Bond: Nature of the H-Bond in Proteins

    Tuttle, T.; Grafenstein, J.; Wu, A.; Kraka, E.; Cremer, D.

    J. Phys. Chem. B 2004 108 1115

  • 3. Molecular Modelling and Design of Radiolabelled Complexes for Melanoma Diagnosis.

    Tuttle, C.T.T.; Seabrook, S.A.; Wise, L.E.; Knott, R.B.; Yates, B.F.

    Aust. J. Chem. 2004 57 87

  • 2. Mechanism of Formation of Hydrogen Trioxide (HOOOH) in the Ozonation of 1,2-Diphenylhydrazine and 1,2-Dimethylhydrazine: An Experimental and Theoretical Investigation

    Low-temperature (−78 °C) ozonation of 1,2-diphenylhydrazine in various oxygen bases as solvents (acetone-d6, methyl acetate, tert-butyl methyl ether) produced hydrogen trioxide (HOOOH), 1,2-diphenyldiazene, 1,2-diphenyldiazene-N-oxide, and hydrogen peroxide ...

    Plesnicar, B.; Tuttle, T.; Cerkovnik, J.; Koller, J.; Cremer, D.

    J. Am. Chem. Soc. 2003 125 11553

  • 1. Evidence for the HOOO- Anion in the Ozonation of 1,3-Dioxolanes: Hemiortho Esters as the Primary Product

    Low-temperature ozonation (−78 °C) of 2-methyl-1,3-dioxolane (1a) in acetone-d6, methyl acetate, and tert-butyl methyl ether produced both the corresponding acetal hydrotrioxide (3a, ROOOH) and the hemiortho ester (2a, ROH) in molar ratio 1:5. Both intermediates were fully characterized by 1H, 13C, and 17O NMR spectroscopy, and they both decomposed to the corresponding hydroxy ester at higher temperatures. The […]

    Plesnicar, B.; Cerkovnik, J.; Tuttle, T.; Kraka, E.; Cremer, D.

    J. Am. Chem. Soc. 2002 124 11260.