Below are the latest publications from the Tuttle Lab.
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  • 89. Cooperative, ion-sensitive co-assembly of tripeptide hydrogels

    Computational simulations and experimental validation of cooperative co-assembly of structural and functional tripeptides shows selective hydrogel formation in response to complexation with copper.

    Abul-Haija, Y. M.; Scott, G. G.; Sahoo, J. K.; Tuttle, T.; Ulijn, R. V.

    Chem. Commun. 2017 53 9562.

  • 88. Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries

    There is significant interest in the use of unmodified self-assembling peptides as building blocks for functional, supramolecular biomaterials. Recently, dynamic peptide libraries (DPLs) have been proposed to select self-assembling materials from dynamically exchanging mixtures of dipeptide inputs in the presence of a nonspecific protease enzyme, where peptide sequences are selected and amplified based on their […]

    Sasselli, I. R.; Moreira, I. P.; Ulijn, R. V.; T. Tuttle, T.

    Org. Biomol. Chem. 2017 15 6541.

  • 87. Iridium-Catalyzed Formyl-Selective Deuteration of Aldehydes

    We report the first direct catalytic method for formyl-selective deuterium labeling of aromatic aldehydes under mild conditions, using an iridium-based catalyst designed to favor formyl over aromatic C−H activation. A good range of aromatic aldehydes is selectively labeled, and a one-pot labeling/olefination method is also described. Computational studies support kinetic product control over competing aromatic […]

    Kerr, W. J.; Reid, M.; Tuttle, T.

    Angew. Chem. Int. Ed. 2017 56 7808.

  • 86. Polymeric peptide pigments with sequence-encoded properties

    Melanins are a family of heterogeneous polymeric pigments that provide ultraviolet (UV) light protection, structural support, coloration, and free radical scavenging. Formed by oxidative oligomerization of catecholic small molecules, the physical properties of melanins are influenced by covalent and noncovalent disorder. We report the use of tyrosine-containing tripeptides as tunable precursors for polymeric pigments. In […]

    Lampel, A.; McPhee, S. A.; Park, H-A.; Scott, G. G.; Humagain, S.; Hekstra, D. R.; Barney Yoo, B.; Frederix, P. W. J. M.; Li, T-D.; Abzalimov, R. R.; Greenbaum, S. G.; Tuttle, T.; Hu, C.; Betting, C. J.; Ulijn, R. V.

    Science 2017 356 1064.

  • 85. Biocatalytic Self-Assembly of Tripeptide Gels and Emulsions

    We report on the biocatalytic activation of a self-assembling (unprotected) tripeptide to stabilize oil-in-water emulsions on-demand. This is achieved by the conversion of a phosphorylated precursor into a hydrogelator using alkaline phosphatase (AP) as the trigger. The rate of conversion, controlled by the amount of enzyme used, is shown to play a key role in […]

    Moreira, I. P.; Piskorz, T. K.; van Esch, J. H.; Tell Tuttle, T.; Ulijn, R. V.

    Langmuir 2017 33 4986.

  • 84. A study of diketopiperazines as electron-donor initiators in transition metal-free haloarene–arene coupling.

    The electron-donating ability of enolates of N,N′-disubstituted diketopiperazines is strongly influenced by the nature of the substituents.

    Cumine, F.; Zhou, S.; Tuttle, T.; Murphy, J. A.

    Org. Biomol. Chem. 2017 15 3324.

  • 83. An Ambipolar BODIPY Derivative for a White Exciplex OLED and Cholesteric Liquid Crystal Laser toward Multifunctional Devices

    A new interface engineering method is demonstrated for the preparation of an efficient white organic light-emitting diode (WOLED) by embedding an ultrathin layer of the novel ambipolar red emissive compound 4,4-difluoro-2,6-di(4-hexylthiopen-2-yl)-1,3,5,7,8-pentamethyl-4-bora-3a,4a-diaza-s-indacene (bThBODIPY) in the exciplex formation region. The compound shows a hole and electron mobility of 3.3 × 10–4 and 2 × 10–4 cm2 V–1 s–1, respectively, at electric […]

    Chapran, M.; Angioni, E.; Findlay, N. J.; Breig, B.; Vladyslav Cherpak, V.; Stakhira, P.; Tuttle, T.; Volyniuk, D.; Grazulevicius, J. V.; Nastishin, Y. A.; Lavrentovich, O. D.; Skabara, P. J.

    ACS Appl. Mater. Interfaces 2017 9 4750.

  • 82. Effect of solvent on radical cyclisation pathways: SRN1 vs. aryl–aryl bond forming mechanisms

    A recent paper identified a series of alternative cyclisation pathways of aryl radicals that resulted from electron transfer to various tethered haloarene–acetylarene substrates, in either benzene or DMSO as solvent. The electron transfer occurred from one of two enolates that were formed in the presence of KOtBu: either the enolate of the acetylarene, within the […]

    Emery, K. J.; Murphy, J. A.; Tuttle, T.

    Org. Biomol. Chem. 2017 15 920.

  • 81. C–C bond-forming reactions of ground-state aryl halides under reductive activation

    Under basic conditions aryl halides can undergo SRN1 reactions, BHAS reactions and benzyne formations. Appropriate complex substrates afford an opportunity to study inherent selectivities. SRN1 reactions are usually favoured under photoactivated conditions, but this paper reports their success using ground-state and transition metal-free conditions. In benzene, the enolate salt 12, derived by deprotonation of diketopiperazine 11, behaves […]

    Emery, K. J.; Tuttle, T.; Kennedy, A. R.; Murphy, J. A.

    Tetrahedron 2016 72 7875.

  • 80. Using experimental and computational energy equilibration to understand hierarchical self-assembly of Fmoc-dipeptide amphiphiles

    Despite progress, a fundamental understanding of the relationships between the molecular structure and self-assembly configuration of Fmoc-dipeptides is still in its infancy. In this work, we provide a combined experimental and computational approach that makes use of free energy equilibration of a number of related Fmoc-dipeptides to arrive at an atomistic model of Fmoc-threonine-phenylalanine-amide (Fmoc-TF-NH2) […]

    Sasselli, I. R.; Pappas, C. G.; Matthews, E.; Wang, T.; Hunt, N. T.; Ulijn, R. V.; Tuttle, T.

    Soft Matter 2016 12 8307.

  • 79. Elucidation of the bonding of a near infrared dye to hollow gold nanospheres – a chalcogen tripod.

    Infrared surface enhanced Raman scattering (SERS) is an attractive technique for the in situdetection of nanoprobes in biological samples due to the greater depth of penetration and reduced interference compared to SERS in the visible region. A key challenge is to understand the surface layer formed in suspension when a specific label is added to the […]

    Kearns, H.; Sengupta, S.; Ramos Sasselli, I.; Bromley III, L.; Faulds, K.; Tuttle, T.; Bedics, M. A.; Detty, M. R.; Velarde, L.; Graham, D.; Smith, W. E.

    Chem. Sci. 2016 7 5160.

  • 78. KOtBu: A Privileged Reagent for Electron Transfer Reactions?

    Many recent studies have used KOtBu in organic reactions that involve single electron transfer; in the literature, the electron transfer is proposed to occur either directly from the metal alkoxide or indirectly, following reaction of the alkoxide with a solvent or additive. These reaction classes include coupling reactions of halobenzenes and arenes, reductive cleavages of […]

    Barham, J. P.; Coulthard, G.; Emery, K. J.; Doni, E.; Cumine, F.; Nocera, G.; John, M. P.; Berlouis, L. E. A.; McGuire, T.; Tuttle, T.; Murphy, J. A.

    J. Am. Chem. Soc. 2016 138 7402.

  • 77. A single emitting layer white OLED based on exciplex interface emission

    A new triaryl molecule based on a benzene–benzothiadiazole–benzene core has been applied in a WOLED device. This very simple molecule emits from a combination of emissive states (exciton/electromer/exciplex/electroplex) to give white light with CIE coordinates of (0.38, 0.45) and a colour temperature of 4500 K.

    Angioni, E.; Chapran, M.; Ivaniuk, K.; Kostiv, N.; Charpak, V.; Stakhira, P.; Lazauskas, A.; Tamulevičius, S.; Volyniuk, D.; Findlay, N. J.; Tuttle, T.; Grazulevicius, J. D.; Skabara, P. J.

    J. Mater. Chem. C 2016 4 3851.

  • 76. Supramolecular Fibers in Gels Can Be at Thermodynamic Equilibrium: A Simple Packing Model Reveals Preferential Fibril Formation versus Crystallization

    Low molecular weight gelators are able to form nanostructures, typically fibers, which entangle to form gel-phase materials. These materials have wide-ranging applications in biomedicine and nanotechnology. While it is known that supramolecular gels often represent metastable structures due to the restricted molecular dynamics in the gel state, the thermodynamic nature of the nanofibrous structure is […]

    Ivan Ramos Sasselli; Peter J. Halling; Rein V. Ulijn; Tell Tuttle

    ACS Nano 2016 10 2661.

  • 75. Enzymatically activated emulsions stabilised by interfacial nanofibre networks

    We report on-demand formation of emulsions stabilised by interfacial nanoscale networks. These are formed through biocatalytic dephosphorylation and self-assembly of Fmoc(9-fluorenylmethoxycarbonyl)dipeptide amphiphiles in aqueous/organic mixtures. This is achieved by using alkaline phosphatase which transforms surfactant-like phosphorylated precursors into self-assembling aromatic peptide amphiphiles (Fmoc-tyrosine-leucine, Fmoc-YL) that form nanofibrous networks. In biphasic organic/aqueous systems, these networks form […]

    Inês P. Moreira; Ivan Ramos Sasselli; Daniel A. Cannon; Meghan Hughes; Dimitrios A. Lamprou; Tell Tuttle; Rein V. Ulijn

    Soft Matter 2016 12 2623.

  • 74. Tripeptide Emulsifiers

    A series of tripeptides are shown to form emulsions with sequence tunable properties. Using a combination of simulations and experiments, it is shown that two types of oil-in-water emulsions may be produced, either forming stable interfacial nanofiber networks with remarkable stability, or more conventional surfactant-like monolayers.

    Gary G. Scott; Paul J. McKnight; Tell Tuttle; Rein V. Ulijn

    Adv. Materials 2016 28 1329

  • 73. CHARMM force field parameterization protocol for self-assembling peptide amphiphiles: the Fmoc moiety

    Aromatic peptide amphiphiles are known to self-assemble into nanostructures but the molecular level structure and the mechanism of formation of these nanostructures is not yet understood in detail. Molecular dynamic simulations using the CHARMM force field have been applied to a wide variety of peptide-based systems to obtain molecular level details of processes that are […]

    Ivan Ramos Sasselli; Rein V. Ulijn; Tell Tuttle

    Phys. Chem. Chem. Phys. 2016 18 4659.

  • 72. Predicting the reducing power of organic super electron donors

    The utilization of computational methods to predict reactivity is an increasingly useful tool for chemists to save time and materials by screening compounds for desirable reactivity prior to testing in the laboratory. In the field of electron transfer reactions, screening can be performed through the application of Marcus Hush theory to calculate the activation free […]

    Greg M. Anderson; Iain Cameron; John A. Murphy; Tell Tuttle

    RSC Advances 2016 6 11335.

  • 71. Influence of Solvent in Controlling Peptide−Surface Interactions

    Protein binding to surfaces is an important phenomenon in biology and in modern technological applications. Extensive experimental and theoretical research has been focused in recent years on revealing the factors that govern binding affinity to surfaces. Theoretical studies mainly focus on examining the contribution of the individual amino acids or, alternatively, the binding potential energies […]

    Cannon, D. A.; Ashkenasy, N.; Tuttle, T.

    J. Phys. Chem. Lett. 2015 6 3944.

  • 70. Thiazole-induced rigidification in substituted dithieno-tetrathiafulvalene: the effect of planarisation on charge transport properties

    Taylor, R. G. D.; Cameron, J.; Wright, I. A.; Thomson, N.; Avramchenko, O.; Kanibolotsky, A. L.; Inigo, A. R.; Tuttle, T.; Skabara, P. J.

    Beilstein J. Org. Chem. 2015 11 1148

  • 69. Iridium-Catalysed ortho-Directed Deuterium Labelling of Aromatic Esters—An Experimental and Theoretical Study on Directing Group Chemoselectivity

    Devlin, J.; Kerr, W. J.; Lindsay, D. M.; McCabe, T. J. D.; Reid, M.; Tuttle, T.

    Molecules 2015 20 11676

  • 68. Computational Approaches to Understanding the Self-assembly of Peptide-based Nanostructures

    The interest in the self-assembly of peptide-based systems has grown significantly over the past 10–15 years, as more and more applications are shown to benefit from the useful properties of the amino acid based monomers. With the desire to apply the principals of self-assembly to systems within new application areas, there has been an increasing […]

    Tuttle, T.

    Isr. J. Chem. 2015 55 724

  • 67. Exploring the sequence space for (tri-)peptide self-assembly to design and discover new hydrogels

    Peptides that self-assemble into nanostructures are of tremendous interest for biological, medical, photonic and nanotechnological applications. The enormous sequence space that is available from 20 amino acids probably harbours many interesting candidates, but it is currently not possible to predict supramolecular behaviour from sequence alone. Here, we demonstrate computational tools to screen for the aqueous […]

    Frederix, P. W. J. M.; Scott, G. G.; Abul-Haija, Y. M.; Kalafatovic, D.; Pappas, C. G.; Javid, N.; Hunt, N. T.; Ulijn, R. V.; Tuttle, T.

    Nature Chem. 2015 7 30

  • 66. Iridium-Catalyzed C-H Activation and Deuteration of Primary Sulfonamides: an Experimental and Computational Study

    Iridium-catalyzed C-H activation and ortho-hydrogen isotope exchange is an important technology for allowing access to labelled organic substrates and aromatic drug molecules, and for the development of further C-H activation processes in organic synthesis. The use of [(COD)Ir(NHC)Cl] complexes (NHC = N-heterocyclic carbene) in the ortho-deuteration of primary sulfonamides under ambient conditions is reported. This […]

    Kerr, W. J.; Reid, M.; Tuttle, T.

    ACS Catal. 2015 5 402

  • 65. Identifying the Roles of Amino Acids, Alcohols and 1,2-Diamines as Mediators in Coupling of Haloarenes to Arenes

    Coupling of haloarenes to arenes has been facilitated by a diverse range of organic additives in the presence of KOtBu or NaOtBu since the first report in 2008. Very recently, we showed that the reactivity of some of these additives (e.g. compounds 6 and 7 in Figure 1) could be explained by the formation of […]

    Shengze Zhou, S.-z.; Doni, E.; Anderson, G. M.; Kane, R. G.; MacDougall, S. W.; Ironmonger, V.; Tuttle, T.; Murphy, J. A.

    J. Am. Chem. Soc. 2014 136 17818

  • 64. Synthesis and properties of novel star-shaped oligofluorene conjugated systems with BODIPY cores

    Star-shaped conjugated systems with varying oligofluorene arm length and substitution patterns of the central BODIPY core have been synthesised, leading to two families of compounds, T-B1–T-B4 and Y-B1–Y-B4, with T- and Y-shaped motifs, respectively. Thermal stability, cyclic voltammetry, absorption and photoluminescence spectroscopy of each member of these two families were studied in order to determine their suitability as […]

    Orofino-Pena, C.; Cortizo-Lacalle, D.; Cameron, J.; Sajjad, M. T.; Manousiadis, P. P.; Findlay, N. J.; Kanibolotsky, A. L.; Amarasinghe, D.; Skabara, P. J.; Tuttle, T.; Turnbull, G. A.; Samuel, I. D. W.

    Beilstein J. Org. Chem. 2014 10 2704

  • 63. Solution processable diketopyrrolopyrrole (DPP) cored small molecules with BODIPY end groups as novel donors for organic solar cells

    Two novel triads based on a diketopyrrolopyrrole (DPP) central core and two 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) units attached by thiophene rings have been synthesised having high molar extinction coefficients. These triads were characterised and used as donor materials in small molecule, solution processable organic solar cells. Both triads were blended with PC71BM as an acceptor in different […]

    Cortizo-Lacalle, D.; Howells, C. T.; Pandey, U. K.; Cameron, J.; Findlay, N. J.; Inigo, A. R.; Tuttle, T.; Skabara, P. J.; Samuel, I. D. W.

    Beilstein J. Org. Chem. 2014 10 2683

  • 62. Discovery of Catalytic Phages by Biocatalytic Self-Assembly

    Discovery of new catalysts for demanding aqueous reactions is challenging. Here, we describe methodology for selection of catalytic phages by taking advantage of localized assembly of the product of the catalytic reaction that is screened for. A phage display library covering 109 unique dodecapeptide sequences is incubated with nonassembling precursors. Phages which are able to […]

    Maeda, Y.; Javid, N.; Duncan, K.; Birchall, L.; Gibson, K. F.; Cannon, D.; Kanetsuki, Y.; Knapp, C.; Tuttle, T.; Ulijn, R. V.; Matsui, H.

    J. Am. Chem. Soc. 2014 136 15893

  • 61. The Synthesis of Highly Active Iridium(I) Complexes and their Application in Catalytic Hydrogen Isotope Exchange

    Brown, J. A.; Cochrane, A. R.; Irvine, S.; Kerr, W. J.; Mondal, B.; Parkinson, J. A.; Paterson, L. C.; Reid, M.; Tuttle, T.; Andersson, S.; Nilsson, G. N.

    Adv. Synth. Catal. 2014 356 3551

  • 60. Evaluating the Thermal Vinylcyclopropane Rearrangement (VCPR) as a Practical Method for the Synthesis of Difluorinated Cyclopentenes: Experimental and Computational Studies of Rearrangement Stereospecificity

    Orr, D.; Percy, J. M.; Tuttle, T.; Kennedy, A. R.; Harrison , Z. A.

    Chem. Eur. J. 2014 20 14305

  • 59. Investigation of the Ultrafast Dynamics Occurring during Unsensitized Photocatalytic H2 Evolution by an [FeFe]-Hydrogenase Subsite Analogue

    Frederix, P. W. J. M.; Adamczyk, K.; Wright, J. A.; Tuttle, T.; Ulijn, R. V.; Pickett, C. J.; Hunt, N. T.

    Organometallics 2014 33 5888

  • 58. Forming a ruthenium isomerisation catalyst from Grubbs II: a DFT study

    Young, A.; Vincent, M. A.; Hillier, I. H.; Percy, J. M.; Tuttle, T.

    Dalton Trans. 2014 43 8493

  • 57. Practically convenient and industrially-aligned methods for iridium-catalysed hydrogen isotope exchange processes

    Cochrane, A. R.; Idziak, C.; Kerr, W. J.; Mondal, B.; Paterson, L. C.;Tuttle, T.; Andersson, S.;Nilsson, G. N.

    Org. Biomol. Chem. 2014 12 3598

  • 56. Metal-Free Reductive Cleavage of C—N and S—N Bonds by Photoactivated Electron Transfer from a Neutral Organic Donor

    O’Sullivan, S.; Doni, E.; Tuttle, T.; Murphy, J. A.

    Angew. Chem. Int. Ed. 2014 53 474

  • 55. Organic Super-Electron-Donors: Initiators in Transition Metal-Free Haloarene-Arene Coupling.

    Zhou, S.; Anderson, G. M.; Mondal, B.; Doni, E.; Ironmonger, V.; Kranz, M.; Tuttle, T.; Murphy, J. A.

    Chem. Sci. 2014 5 476

  • 54. Towards a Quantitative Understanding of Palladium Metal Scavenger Performance: An Electronic Calculation Structure Approach

    Mondal, B.; Wilkes, R. D.; Percy, J. M.; Tuttle, T.; Black, R. J. G.; North, C.

    Dalton Trans. 2014 43 469

  • 53. Aromatic Peptide Amphiphiles: Significance of the Fmoc Moiety

    Fleming, S.; Debnath, S.; Frederix, P. W. J. M.; Tuttle, T.; Ulijn, R. V.

    Chem. Commun. 2013 49 10587

  • 52. Overturning Established Chemoselectivities: Selective Reduction of Arenes over Malonates and Cyanoacetates by Photoactivated Organic Electron Donors

    Doni, E.; Mondal, B.; O’Sullivan, S.; Tuttle, T.; Murphy, J. A.

    J. Am. Chem. Soc. 2013 135 10934

  • 51. Assessing the Utility of Infrared Spectroscopy as a Structural Diagnostic Tool for β-Sheets in Self-Assembling Aromatic Peptide Amphiphiles

    Fleming, S.; Frederix, P. W. J. M.; Ramos-Sasselli, I.; Hunt, N. T.; Ulijn, R. V.; Tuttle, T.

    Langmuir 2013 29 9510

  • 50. Incorporation of perfluorohexyl-functionalised thiophenes into oligofluorene-truxenes: synthesis and physical properties.

    Thomson, N.; Kanibolotsky, A. L.; Cameron, J.; Tuttle, T.; Findlay, N. J.; Skabara, P. J.

    Beilstein J. Org. Chem. 2013 9 1243

  • 49. Organobase-Catalyzed Amidation of Esters with Amino Alcohols

    Caldwell, N.; Jamieson, C.; Simpson, I.; Tuttle, T.

    Org. Lett. 2013 15 2506

  • 48. Stabilization of metastable hydrogen trioxide (HOOOH) and the hydrotrioxyl radical (HOOO•) by complexation with sulfuric acid. A theoretical study.

    Cannon, D.; Tuttle, T.; Koller, J.; Plesnicar, B.

    Comp. Theo. Chem. 2013 1010 19

  • 47. Superelectrophilic Amidine Dications: Dealkylation by Triflate Anion

    Kovacevic, L. S.; Idziak, C.; Markevicius, A.; Scullion, C.; Corr, M. J.; Kennedy, A. R.; Tuttle, T.; Murphy, J. A.

    Angew. Chem. Int. Ed. 2012 51 8156

  • 46. Sequence/structure relationships in aromatic dipeptide hydrogels formed under thermodynamic control by enzyme-assisted self-assembly

    Hughes, M.; Frederix, P. W. J. M.; Raeburn, J.; Birchall, L. S.; Sadownik, J.; Coomer, F. C.; Lin, I-H.; Cussen, E. J.; Hunt, N. T.; Tuttle, T.; Webb, S. J.; Adams, D. J.; Ulijn, R. V.

    Soft Matter. 2012 8 5595

  • 45. Oligothiophene Cruciform with a Germanium Spiro Center: A Promising Material for Organic Photovoltaics

    Wright, I. A.; Kanibolotsky, A. L.; Cameron, J.; Tuttle, T.; Skabara, P. J.; Coles, S. J.; Howells, C. T.; Thomson, S. A. J.; Gambino, S.; Samuel, I. D. W.

    Angew. Chem. Int. Ed. 2012 51 4562

  • 44. Imidazole-derived carbenes and their elusive tetraazafulvalene dimers

    Jolly, P. I.; Zhou, S.; Thomson, D. W.; Garnier, J.; Parkinson, J. A.; Tuttle, T.; Murphy, J. A.

    Chem. Sci. 2012 3 1675

  • 43. Quantum Mechanical/Molecular Mechanical Approaches in Drug Design

    Tuttle, T.

    Drug Design Strategies Computational Techniques and Applications Eds. Banting, L.; Clark, T. 1

  • 42. Tungsten(VI) N-Heterocyclic Carbene Complexes: Synthetic, Structural and Computational Study

    Dodds, C. A.; Spicer, M. D.; Tuttle, T.

    Organometallics 2011 30 6262

  • 41. Biocatalytic Self-Assembly of 2D Peptide-Based Nanostructures

    Hughes, M.; Xu, H.; Frederix, P. W. J. M.; Smith, A. M.; Hunt, N. T.; Tuttle, T.; Kinloch, I. A.; Ulijn, R. V.

    Soft Matter 2011 7 10032

  • 40. Virtual Screening for Dipeptide Aggregation: Toward Predictive Tools for Peptide Self-Assembly

    Frederix, P. W. J. M.; Ulijn, R. V.; Hunt, N. T.; Tuttle, T.

    J. Phys. Chem. Lett. 2011 2 2380

  • 39. Main Group Multiple C-H/N-H Bond Activation of a Diamine and Isolation of a Molecular Dilithium Zincate Hydride: Experimental and DFT Evidence for Alkali Metal-Zinc Synergistic Effects.

    Campbell, R.; Cannon, D.; Garcia-Alvarez, P.; Kennedy, A. R.; Mulvey, R. E.; Robertson, S. D.; Sassmannshausen, J.; Tuttle, T.

    J. Am. Chem. Soc. 2011 133 13706

  • 38. Exploiting the CH-π Interactions in Supramolecular Hydrogels of Aromatic Carbohydrate Amphiphiles

    Birchall, L. S.; Roy, S.; Jayawarna, V.; Hughes, M.; Irvine, E.; Okorogheye, G. T.; Saudi, N.; De Santis, E.; Tuttle, T.; Edwards, A. A.; Ulijn, R. V.

    Chem. Sci. 2011 2 1349

  • 37. Predicting the UV-Vis Spectra of Oxazine Dyes

    Fleming, S.; Mills, A.; Tuttle, T.

    Beilstein J. Org. Chem. 2011 7 432

  • 36. Reductions of Challenging Organic Substrates by a Nickel Complex of a Noninnocent Crown Carbene Ligand

    Findlay, N. J.; Park, S. R.; Schoenebeck, F.; Cahard, E.; Zhou, S-z.; Berlouis, L. E. A.; Spicer, M. D.; Tuttle, T.; Murphy, J. A.

    J. Am. Chem. Soc. 2010 132 15462

  • 35. Fmoc hydrogels from aromatic carbohydrate amphiphiles

    Edwards, A. A.; Birchall, L. S.; Jayawarna, V.; Roy, S.; Hughes, M.; Tuttle, T.; Saudi, N.; Okorgheye, G.; Ulijn, R. V.

    J. Pharm. Pharmac. 2010 62 1331

  • 34. The Search for Protonated Dihydrogen Trioxide (HOOOH): Insights from Theory and Experiment

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

    J. Phys. Chem. A 2010 114 8003

  • 33. Applications of QM/MM in Inorganic Chemistry.

    Tuttle, T.

    Spectrosc. Prop. Inorg. Organomet. Compd. 2010 41 87

  • 32. Effect of Alkali on Methylene Blue (C.I. Basic Blue 9) and other Thiazine Dyes.

    Mills, A.; Hazafy, D.; Parkinson, J. A.; Tuttle, T.; Hutchings, M. G.

    Dyes and Pigments 2010 88 149

  • 31. Structural Tracking of the Potassium-Mediated Magnesiation of Anisole.

    Clegg, W.; Conway, B.; Garcia-Alvarez, P.; Kennedy, A. R.; Mulvey, R. E.; Russo, L.; Sassmannshausen, J.; Tuttle, T.

    Chem. Eur. J. 2009 15 10702

  • 30. Comment on “Solvent Effect on the Electronic Spectra of Azine Dyes under Alkaline Condition”

    Mills, A.; Hazafy, D.; Parkinson, J. A.; Tuttle, T.; Hutchings, M. G.

    J. Phys. Chem. A 2009 113 9575

  • 29. Averaging Semiempirical NMR Chemical Shifts: Dynamic Effects on the Subpicosecond Time Scale.

    Tuttle, T.

    J. Phys. Chem. A 2009 113 11723

  • 28. Ruthenium based catalysts for olefin hydrosilylation: dichloro(p-cymene)ruthenium and related complexes

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

    Dalton Trans. 2009 5894

  • 27. Hydrotrioxides Rather than Cyclic Tetraoxides (Tetraoxolanes) as the Primary Reaction Intermediates in the Low Temperature Ozonation of Aldehydes. The Case of Benzaldehyde

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

    J. Org. Chem. 2009 74 96

  • 26. The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study.

    Ye, S.; Tuttle, T.; Bill, E.; Simkhovich, L.; Gross, Z.; Thiel, W.; Neese, F.

    Chem. Eur. J. 2008 14 10839

  • 25. An Efficient Methyltrioxorhenium(VII)-Catalyzed Transformation of Hydrotrioxides (ROOOH) into Dihydrogen Trioxide (HOOOH).

    Bergant, A.; Cerkovnik, J.; Plesnicar, B.; Tuttle, T.

    J. Am. Chem. Soc. 2008 130 14086

  • 24. Dihydrogen Trioxide Clusters, (HOOOH)n (n = 2-4), and the Hydrogen-bonded Complexes of HOOOH with Acetone and Dimethyl Ether: Implications for the Decomposition of HOOOH

    Kovacic, S.; Koller, J.; Cerkovnik, J.; Tuttle, T.; Plesnicar, B.

    J. Phys. Chem. A 2008 112 8129

  • 23. OMx-D: Semiempirical Methods with Orthogonalization and Dispersion Corrections. Implementation and Biochemical Application

    Tuttle, T.; Thiel, W.

    Phys. Chem. Chem. Phys. 2008 10 2159

  • 22. Design of a New Warhead for the Natural Enediyne Dynemicin A. An Increase of Biological Activity.

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

    J. Phys. Chem. B 2008 112 2661

  • 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.