Peer Reviewed Publications

M. Wilkovitsch, D. Svatunek, H. Mikula*, C. Denk*

Post-radiolabeling thioether oxidation to enhance the bioorthogonal reactivity of 18F-tetrazines

Monatshefte für Chemie - Chemical Monthly, 2023

• Special issue in memoriam Fritz Sauter

A. Haidinger, C. Dilly, R. Fischer, D. Svatunek, J. Uher, J. Hlina*

To Bond or Not to Bond: Metal-Metal Interaction in Heterobimetallic Rare-Earth Metal-Silver Complexes

Inorganic Chemistry, 2023, 62, 17713-17720

I. Fernández, F. M. Bickelhaupt, D. Svatunek*
Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis

Journal of Chemical Theory and Computation, 2023. DOI: 10.1021/acs.jctc.3c00907

• ChemRxiv preprint

D. Svatunek*
“Holographic” Autostereoscopic Displays: A Perspective on Their Technology and Potential Impact in Chemistry

Chemistry – A European Journal, 2023, e202301746

D. Svatunek, Konrad Chojnacki, Titas Deb, Hannah Eckvahl, K. N. Houk, Raphael M. Franzini*

Orthogonal Inverse-Electron-Demand Cycloaddition Reactions Controlled by Frontier Molecular Orbital Interactions

Organic Letters, 2023, DOI: 10.1021/acs.orglett.3c02265

N. Houszka, H. Mikula, D. Svatunek*
Substituent Effects in Bioorthogonal Diels–Alder Reactions of 1,2,4,5-Tetrazines
Chemistry - A European Journal, 2023, e202300345

M. Steinacher, D. Svatunek, M. Weil, B. Mohaammadi, P. Gärtner*

Synthesis and conformational analysis of a potentially super-armed glucuronidation donor

Monatshefte für Chemie – Chemical Monthly, 2022

W. Kuba, B. Sohr, P. Keppel, D. Svatunek, V. Humhal, B. Stöger, M. Goldeck, J. C. T. Carlson, H. Mikula*

Oxidative Desymmetrization Enables the Concise Synthesis of a trans-Cyclooctene Linker for Bioorthogonal Bond-Cleavage

Chemistry – A European Journal, 2022,  e202203069

A. Sengupta, B. Li, D. Svatunek, F. Liu*, K. N. Houk*

Cycloaddition Reactivities Analyzed by Energy Decomposition Analyses and the Frontier Molecular Orbital Model

Accounts of Chemical Research, 2022, DOI: 10.1021/acs.accounts.2c00343

Z. Wu, K.N. Houk, D.L. Boger*, D. Svatunek*

Mechanistic Insights into the Reaction of Amidines with 1,2,3-Triazines and 1,2,3,5-Tetrazines

Journal of the American Chemical Society, 2022, 144, 10921-10928

D. Svatunek*, M. Wilkovitsch, L. Hartmann,  K.N. Houk, H. Mikula*

Uncovering the Key Role of Distortion in Bioorthogonal Tetrazine Tools That Defy the Reactivity/Stability Trade-Off

Journal of the American Chemical Society, 2022, 144, 8171-8177

• ChemRxiv preprint (open access)

U. M. Battisti, R. García-Vázquez, D. Svatunek, B. Herrmann, A. Löffler, H. Mikula, M. M. Herth*

Synergistic Experimental and Computational Investigation of the Bioorthogonal Reactivity of Substituted Aryltetrazines

Bioconjugate Chemistry, 2022, 33, 608-624

A. Turlik, K.N. Houk, D. Svatunek*

Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines

Journal of Organic Chemistry, 2021, 86, 13129–13133

• ChemRxiv preprint (open access)

R. Garcia-Vazquez, U.M. Battisti, J.T. Jørgensen, V. Shalgunov, L. Hvass, D.L. Stares, I. Nymann Petersen, F. Crestey, A. Löffler, D. Svatunek, J.L. Kristensen, H. Mikula, A. Kjaer, M. Herth

Direct Aromatic 18F-Labeling of Highly Reactive Tetrazines for Pretargeted Bioorthogonal PET Imaging

Chemical Science, 2021, 12, 11668-11675

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• ChemRxiv preprint (open access)

M. Ramirez, D. Svatunek, F. Liu*, N.K. Garg*, K.N. Houk*

Origins of Endo Selectivity in Diels–Alder Reactions of Cyclic Allene Dienophiles

Angewandte Chemie International Edition, 2021, 60, 14989-14997

L. De Pascalis, M. Yau, D. Svatunek, Z. Tan, S. Tekkam, K.N. Houk*, M.G. Finn*

The Influence of Substitution on Thiol-Induced Oxanorbornadiene Fragmentation

Organic Letters, 2021, 23, 3751-3754

P. Chen, P. Ma, X. He, D. Svatunek, F Liu*, K.N. Houk*

Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann’s Paradigmatic Parabola

The Journal of Organic Chemistry, 2021, 86, 5792-5804

J. Stéen, J.T. Jørgensen, C. Denk, U.M. Battisti, K. Nørregaard, P. Edem, K. Bratteby, V. Shalgunov, M. Wilkovitsch, D. Svatunek, C.B.M. Poulie, L. Hvass L, S Marina, T. Wanek, R. Rossin, M. Robillard, J.L. Kristensen, H. Mikula*, A. Kjaer*, M. Herth*
Lipophilicity and Click Reactivity Determine the Performance of Bioorthogonal Tetrazine Tools in Pretargeted in Vivo Chemistry

ACS Pharmacology & Translational Science, 2021, 4, 824-833

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• ChemRxiv preprint (open access)

D. Svatunek, T. Hansen, K.N. Houk, T.A. Hamlin*
How the Lewis Base F– Catalyzes the 1,3-Dipolar Cycloaddition between Carbon Dioxide and Nitrilimines
The Journal of Organic Chemistry, 2021, 86, 4320-4325

I. Saha, E.K. Dang, D. Svatunek, K.N. Houk*, P.G. Harran*
Computational generation of an annotated gigalibrary of synthesizable, composite peptidic macrocycles
Proceedings of the National Academy of Sciences of the United States of America, 2020, 117, 24679-24690

• UCLA Department of Chemistry & Biochemistry press release

K. Johann, D. Svatunek, C. Seidl, S. Rizzelli, T. Bauer, L. Braun, K. Koynov, H. Mikula, M. Barz*
Tetrazine- and trans-Cyclooctene-functionalised Polypept(o)ides for Fast Bioorthogonal Tetrazine Ligation
Polymer Chemistry, 2020, 11, 4396-4407

V.B. Delchev*, E. Horkel, D. Svatunek
Excited-state photocycodimerization of 6-azauracil to oxazetidine cyclodimer: A mechanism elucidation in water surroundings
Journal of Molecular Structure, 2020, 1205, 127571

D. Svatunek, R.P. Pemberton, J.L. Mackay, P. Liu, K.N. Houk*

Concerted [4+2] and Stepwise (2+2) Cycloadditions of Tetrafluoroethylene with Butadiene: DFT and DLPNO-UCCSD(T) Explorations

The Journal of Organic Chemistry, 2020, 85, 3858-3864

D. Svatunek, G. Eilenberger, C. Denk, D. Lumpi, C. Hametner, G. Allmaier, H. Mikula* 
Live Monitoring of Strain‐Promoted Azide Alkyne Cycloadditions in Complex Reaction Environments by Inline ATR‐IR Spectroscopy

Chemistry – A European Journal, 2020, 26, 9851-9854

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• Part of the "Hot Topic: Click Chemistry" series

• Part of the "Young Chemists 2020" special selection

J. Tu, D. Svatunek, S. Parvez, H.J. Eckvahl, M. Xu, R. Peterson, K.N. Houk, R.M. Franzini*
Isonitrile-responsive and Bioorthogonally Removable Tetrazine Protecting Groups
Chemical Science, 2020, 11, 169-179

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• selected as Edge Article

E.J.L. Stéen, J.T. Jørgensen, K. Johann, K. Nørregaard, B. Sohr, D. Svatunek, A. Birke, V. Shalgunov, P.E. Edem, R. Rossin, C. Seidl, F. Schmid, M.S. Robillard, J.L. Kristensen, H. Mikula, M. Barz*, A. Kjær*, M.M. Herth*
Trans-cyclooctene-functionalized PeptoBrushes with improved reaction kinetics of the tetrazine ligation for pretargeted nuclear imaging
ACS Nano, 2020, 14, 568-584

S. Kramer, D. Svatunek, I. Alberg, B. Gräfen, S. Schmitt, L. Braun, A.H.A.M. van Onzen, R. Rossin, K. Koynov, H. Mikula, R. Zentel*
HPMA-Based Nanoparticles for Fast, Bioorthogonal iEDDA Ligation
Biomacromolecules, 2019, 20, 3786-3797

J. Weber, D. Svatunek, S. Krauter, G. Tegl, C. Hametner, P. Kosma, H. Mikula
2-O-Benzyloxycarbonyl protected glycosyl donors: a revival of carbonate-mediated anchimeric assistance for diastereoselective glycosylation
Chemical Communications, 2019, 55, 12543-12546

D. Svatunek*, K.N. Houk
autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis

Journal of Computational Chemistry, 2019, 40, 2509-2515

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• ChemRxiv preprint (open access)

J. Tu, D. Svatunek, S. Parvez, A.C. Liu, B.J. Levandowski, H.J. Eckvahl, R.T. Peterson, K.N. Houk, R.M. Franzini*
Stable, Reactive and Orthogonal Tetrazines: Dispersion Forces Promote the Cycloaddition with Isonitriles
Angewandte Chemie International Edition, 2019, 58, 9043-9048

• Back Cover

• selected as Hot Paper

B.J. Levandowski,‡ D. Svatunek,‡ B. Sohr, H. Mikula, K.N. Houk*
Secondary Orbital Interactions Enhance the Reactivity of Alkynes in Diels-Alder Cycloadditions

Journal of the American Chemical Society, 2019, 141, 2224-2227

D. Svatunek, N. Houszka, T.A. Hamlin, F.M. Bickelhaupt*, H. Mikula*
Chemoselectivity of Tertiary Azides in Strain‐Promoted Alkyne‐Azide Cycloadditions

Chemistry – A European Journal, 2019, 25, 754-758

T.A. Hamlin*, D. Svatunek, S. Yu, L. Ridder, I. Infante, L. Visscher*, F.M. Bickelhaupt*
Elucidating the Trends in Reactivity of Aza‐1,3‐Dipolar Cycloadditions

European Journal of Organic Chemistry, 2019, 2-3, 378-386

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• Top Downloaded Article

S. Yu, H.M. de Bruijn, D. Svatunek, T.A. Hamlin*, F.M. Bickelhaupt*
Factors Controlling the Diels–Alder Reactivity of Hetero‐1,3‐Butadienes

ChemistryOpen, 2018, 7, 995-1004

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• Top Downloaded Article

D. Svatunek, C. Denk, H. Mikula*
A computational model to predict the Diels–Alder reactivity of aryl/alkyl-substituted tetrazines

Monatshefte für Chemie – Chemical Monthly, 2018, 149, 833

E.P. Yankov, R.I. Bakalska, E. Horkel, D. Svatunek, V.B. Delchev*
Experimental and theoretical study of the excited-state tautomerism of 6-azauracil in water surroundings
Chemical Physics, 2018, 515, 663-671

S. Kronister, D. Svatunek, C. Denk, H. Mikula*
Acylation-Mediated ‘Kinetic Turn-On’ of 3-Amino-1,2,4,5-tetrazines

Synlett, 2018, 29, 1297-1302

• Thieme News article: "Increasing Tetrazine Reactivity in the IEDDA Reaction"

C. Denk, M. Wilkovitsch, P. Skrinjar, D. Svatunek, S. Mairinger, C. Kuntner, T. Filip, J. Fröhlich, T. Wanek, H. Mikula*
[18F]Fluoroalkyl azides for rapid radiolabeling and (Re)investigation of their potential towards in vivo click chemistry
Organic and Biomolecular Chemistry, 2017, 15, 5976-5982

M. Wang, D. Svatunek, K. Rohlfing, Y. Liu, H. Wang, B. Giglio, H. Yuan, Z. Wu, Z. Li*, J. Fox*
Conformationally Strained trans-Cyclooctene (sTCO) Enables the Rapid Construction of 18F-PET Probes via Tetrazine Ligation
Theranostics, 2016, 6, 887-895

D. Svatunek, C. Denk, V. Rosecker, B. Sohr, C. Hametner, G. Allmaier, J. Fröhlich, H. Mikula*
Efficient low-cost preparation of trans-cyclooctenes using a simplified flow setup for photoisomerization
Monatshefte für Chemie – Chemical Monthly, 2016, 147, 579–585

• Young Scientists Best Paper Award - Springer/Nature

C. Denk, D. Svatunek, S. Mairinger, J. Stanek, T. Filip, D. Matscheko, J. Fröhlich, C. Kuntner, T. Wanek, H. Mikula*
Design, Synthesis, and Evaluation of a Low-Molecular-Weight 11C-Labeled Tetrazine for Pretargeted PET Imaging Applying Bioorthogonal in Vivo Click Chemistry
Bioconjugate Chemistry, 2016, 27, 1707-1712

C. Denk, D. Svatunek, T. Filip, T. Wanek, D. Lumpi, J. Fröhlich, C. Kuntner*, H. Mikula*
Development of a 18F-Labeled Tetrazine with Favorable Pharmacokinetics for Bioorthogonal PET Imaging
Angewandte Chemie International Edition, 2014, 53, 9655-9659

• German version

• Inside Back Cover

• TU Wien press article (german)

H. Mikula*, D. Svatunek, P. Skrinjar, E. Horkel, C. Hametner, J. Fröhlich
DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids

Journal of Molecular Modeling, 2014, 20, 2181

H. Mikula*, J. Weber, D. Svatunek, P. Skrinjar, G. Adam, R. Krska, C. Hametner, J. Fröhlich
Synthesis of Zearalenone-16-β,D-Glucoside and Zearalenone-16-Sulfate: A Tale of Protecting Resorcylic Acid Lactones for Regiocontrolled Conjugation
Beilstein Journal of Organic Chemistry, 2014, 10, 1129-1134

H. Mikula*, D. Svatunek, D. Lumpi, F. Glöcklhofer, C. Hametner, J. Fröhlich
Practical and Efficient Large-Scale Preparation of Dimethyldioxirane

Organic Process Research & Development, 2013, 17, 313-316