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Peer Reviewed Publications

*corresponding author     


Open Access

M. Wilkovitsch, W. Kuba, P. Keppel, B. Sohr, A. Löffler, S. Kronister, A. F. del Castillo, M. Goldeck, R. Dzijak, M. Rahm, M. Vrabel, D. Svatunek, J. Carlson, H. Mikula*

Transforming Aryl-Tetrazines into Bioorthogonal Scissors for Systematic Cleavage of trans-Cyclooctenes

ChemRxiv, 2024, preprint, DOI: 10.26434/chemrxiv-2024-gh8fz


Open Access

P. Ma, D. Svatunek, Z. Zhu, D. L. Boger, X. Duan, K. N. Houk

Computational Studies of Reactions of 1,2,4,5-Tetrazines with Enamines in MeOH and HFIP

J. Am. Chem. Soc., 2024, DOI: 10.1021/jacs.4c06067


Open Access

D. Svatunek*

Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions

Topics in Current Chemistry, 2024, DOI: 10.1007/s41061-024-00461-0


Open Access

B. Herrmann, D. Svatunek*
Directionality of Halogen-Bonds: Insights from 2D Energy Decomposition Analysis

Chemistry – An Asian Journal, 2024, e202301106


Open Access

J. Pecak, R. A. Talmazan, D. Svatunek, K.Kirchner,  M. Podewitz*
Is Mn(I) More Promising Than Fe(II)─A Comparison of Mn vs Fe Complexes for Olefin Metathesis

Organomettalics, 2024, DOI: 10.1021/acs.organomet.3c00398


Open Access

D. Svatunek,* A. Murnauer, Z. Tan, K. N. Houk, K Lang*
How Cycloalkane Fusion Enhances the Cycloaddition Reactivity of Dibenzocyclooctynes

Chemical Science, 2024, accepted, DOI: 10.1039/D3SC05789E


Open Access

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


Open Access

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


Open Access

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



Open Access

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


Open Access

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


Open Access

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


Open Access

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


Open Access

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


Open Access

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


Open Access

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


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


Open Access

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


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


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


Open Access

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


Open Access

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


Open Access

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



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


Open Access

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


Open Access

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


Open Access

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


Open Access

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


Open Access

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


Open Access

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

  • selected as Edge Article


Open Access

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


Open Access

HPMA-Based Nanoparticles for Fast, Bioorthogonal iEDDA Ligation Biomacromolecules, 2019, 20, 3786-3797

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*


Open Access

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


Open Access

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


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


Open Access

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


Open Access

Chemoselectivity of Tertiary Azides in Strain‐Promoted Alkyne‐Azide Cycloadditions

D. Svatunek, N. Houszka, T.A. Hamlin, F.M. Bickelhaupt*, H. Mikula*

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


Open Access

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

  • Top Downloaded Article


Open Access

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

  • Top Downloaded Article


Open Access

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


Open Access

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


Open Access

Acylation-Mediated ‘Kinetic Turn-On’ of 3-Amino-1,2,4,5-tetrazines

S. Kronister, D. Svatunek, C. Denk, H. Mikula*

Synlett, 2018, 29, 1297-1302


Open Access

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


Open Access

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


Open Access

Efficient low-cost preparation of trans-cyclooctenes using a simplified flow setup for photoisomerization Monatshefte für Chemie – Chemical Monthly, 2016, 147, 579–585

D. Svatunek, C. Denk, V. Rosecker, B. Sohr, C. Hametner, G. Allmaier, J. Fröhlich, H. Mikula*

  • Young Scientists Best Paper Award - Springer/Nature


Open Access

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


Open Access

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


Open Access

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


Open Access

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


Open Access

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

Open Access
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