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1

Giant Spin-Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium(VI) Hydride Complexes in the Correct Spectral Range

Hrobárik, Peter, Hrobáriková, Veronika, Greif, Anja H., Kaupp, Martin

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 522 KB

english, 2012

2

Four-Component Relativistic DFT Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects

Gohr, Sebastian, Hrobarik, Peter, Repisky, Michal, Komorovsky, Stanislav, Ruud, Kenneth, Kaupp, Martin

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1001 KB

english, 2015

3

Diselenadiphosphetandiselenide und Triselenadiphospholandiselenide – Synthese und Charakterisierung mittels 31P- und 77Se-Festkörper-NMRSpektroskopie

Gisbert Großmann, Gisela Ohms, Kerstin Krüger, Konstantin Karaghiosoff, Klaus Eckstein, Josef Hahn, Andreas Hopp, Olga L. Malkina, Peter Hrobarik

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2001

File:

PDF, 207 KB

2001

4

Is Allred's [Hg(cyclam)]3+ a True Mercury(III) Complex?

Peter Hrobárik, Martin Kaupp, Sebastian Riedel

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 418 KB

english, 2008

5

Is Allred's [Hg(cyclam)]3+ a True Mercury(III) Complex?

Peter Hrobárik, Martin Kaupp, Sebastian Riedel

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 418 KB

english, 2008

6

Preparation of Novel Push-Pull Benzothiazole Derivatives with Reverse Polarity: Compounds with Potential Non-Linear Optic Application.

Peter Hrobarik, Ivica Sigmundova, Pavol Zahradnik

Journal:

Year:

2005

File:

PDF, 29 KB

2005

7

The impact of the π-electron conjugation on 15N, 13C and 1H NMR chemical shifts in push–pull benzothiazolium salts. Experimental and theoretical study

Peter Hrobárik, Branislav Horváth, Ivica Sigmundová, Pavol Zahradník, Olga L. Malkina

Journal:

Magnetic Resonance in Chemistry

Year:

2007

Language:

english

File:

PDF, 319 KB

english, 2007

8

Computational study of bonding trends in the metalloactinyl series EThM and MThM′ (E = N−, O, F+; M, M′ = Ir−, Pt, Au+)

Peter Hrobárik, Michal Straka, Pekka Pyykkö

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 519 KB

english, 2006

9

Donor–π-acceptor benzothiazole-derived dyes with an extended heteroaryl-containing conjugated system: synthesis, DFT study and antimicrobial activity

Marián Zajac, Peter Hrobárik, Peter Magdolen, Pavlína Foltínová, Pavol Zahradník

Journal:

Year:

2008

Language:

english

File:

PDF, 848 KB

english, 2008

10

Assessment of higher-order spin–orbit effects on electronic g-tensors ofd1transition-metal complexes by relativistic two- and four-component methods

Peter Hrobárik, Michal Repiský, Stanislav Komorovský, Veronika Hrobáriková, Martin Kaupp

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 522 KB

english, 2011

11

Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions

Peter Hrobárik, Olga L. Malkina, Vladimir G. Malkin, Martin Kaupp

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 196 KB

english, 2009

12

[TeX3]+ Cations Stabilized by the Weakly Coordinating [Al(ORF)4]− Anion: FIR Spectra, Raman Spectra, and Evaluation of an Abnormal Halogen Dependence of the 125Te NMR Chemical Shifts

Dipl.-Chem. Tobias A. Engesser, Dr. Peter Hrobárik, Dr. Nils Trapp, Dr. Philipp Eiden, Dr. Harald Scherer, Prof. Dr. Martin Kaupp, Prof. Dr. Ingo Krossing

Journal:

Year:

2012

Language:

english

File:

PDF, 914 KB

english, 2012

13

A Heterobimetallic Approach To Stabilize the Elusive Disulfur Radical Trianion (“Subsulfide”) ${{\rm S}{{{{\bullet}}3- \hfill \atop 2\hfill}}}$

Yao, Shenglai, Hrobárik, Peter, Meier, Florian, Rudolph, Robert, Bill, Eckhard, Irran, Elisabeth, Kaupp, Martin, Driess, Matthias

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 676 KB

english, 2013

14

Gigantische Spin-Bahn-Effekte auf NMR-Verschiebungen in diamagnetischen Actinoid-Komplexen: Richtlinien für die Suche nach Uran(VI)-Hydridkomplexen

Hrobárik, Peter, Hrobáriková, Veronika, Greif, Anja H., Kaupp, Martin

Journal:

Angewandte Chemie

Year:

2012

Language:

german

File:

PDF, 513 KB

german, 2012

15

Innentitelbild: Gigantische Spin-Bahn-Effekte auf NMR-Verschiebungen in diamagnetischen Actinoid-Komplexen: Richtlinien für die Suche nach Uran(VI)-Hydridkomplexen (Angew. Chem. 43/2012)

Hrobárik, Peter, Hrobáriková, Veronika, Greif, Anja H., Kaupp, Martin

Journal:

Angewandte Chemie

Year:

2012

File:

PDF, 1.04 MB

2012

16

Inside Cover: Giant Spin-Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium(VI) Hydride Complexes in the Correct Spectral Range (Angew. Chem. Int. Ed. 43/2012)

Hrobárik, Peter, Hrobáriková, Veronika, Greif, Anja H., Kaupp, Martin

Journal:

Angewandte Chemie International Edition

Year:

2012

File:

PDF, 1.06 MB

2012

17

A time resolved fluorescence and quantum chemical study of the solar cell sensitizer D149

Mihalis Fakis, Peter Hrobárik, Elias Stathatos, Vassilis Giannetas, Peter Persephonis

Journal:

Dyes and Pigments

Year:

2013

Language:

english

File:

PDF, 778 KB

english, 2013

18

Computational design of benzothiazole-derived push?pull dyes with high molecular quadratic hyperpolarizabilitiesElectronic supplementary information (ESI) available: Table S1: Heats of formation and relevant torsional angles (AM1) and ZINDO (gas phase and dioxane solution) dipole moments and ?vec-values for different conformations of compounds 1?51. Table S2: B3LYP/6-31G* energies, zero point energy corrections (au), torsional angles, DRRPA-HF/6-31G* and ZINDO (gas phase) hyperpolarizabilities for different conformations. Table S3: Contributions (two-state model, other configurations) to ZINDO gas phase hyperpolarizabilities (B3LYP/6-31G* lowest energy conformation). Table S4: Orbital energies and coefficients (2pz, 3pz) of the two highest

Hrobarik, Peter, Zahradnik, Pavol, Fabian, Walter M. F.

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 410 KB

english, 2004

19

Benzothiazoles with Tunable Electron-Withdrawing Strength and Reverse Polarity: A Route to Triphenylamine-Based Chromophores with Enhanced Two-Photon Absorption

Hrobárik, Peter, Hrobáriková, Veronika, Sigmundová, Ivica, Zahradník, Pavol, Fakis, Mihalis, Polyzos, Ioannis, Persephonis, Peter

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 2.74 MB

english, 2011

20

Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart’s Cationic Iridium(III) Pincer Complex

Metsänen, Toni T., Hrobárik, Peter, Klare, Hendrik F. T., Kaupp, Martin, Oestreich, Martin

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 760 KB

english, 2014

21

Computational Studies of EPR Parameters for Paramagnetic Molybdenum Complexes. II. Larger Mo V Systems Relevant to Molybdenum Enzymes

Fritscher, Jörg, Hrobárik, Peter, Kaupp, Martin

Journal:

Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 177 KB

english, 2007

22

Computational Studies of Electron Paramagnetic Resonance Parameters for Paramagnetic Molybdenum Complexes. 1. Method Validation on Small and Medium-Sized Systems

Fritscher, Jörg, Hrobárik, Peter, Kaupp, Martin

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 444 KB

english, 2007

23

Understanding Structure and Bonding in Early Actinide 6d 0 5f 0 MX 6 q (M = Th−Np; X = H, F) Complexes in Comparison with Their Transition Metal 5d 0 Analogues

Straka, Michal, Hrobárik, Peter, Kaupp, Martin

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 248 KB

english, 2005

24

Excited State and Injection Dynamics of Triphenylamine Sensitizers Containing a Benzothiazole Electron-Accepting Group on TiO 2 and Al 2 O 3 Thin Films

Fakis, Mihalis, Hrobárik, Peter, Yushchenko, Oleksandr, Sigmundová, Ivica, Koch, Marius, Rosspeintner, Arnulf, Stathatos, Elias, Vauthey, Eric

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

25

Quadrupolar Benzobisthiazole-Cored Arylamines as Highly Efficient Two-Photon Absorbing Fluorophores

Hrobárik, Peter, Hrobáriková, Veronika, Semak, Vladislav, Kasák, Peter, Rakovský, Erik, Polyzos, Ioannis, Fakis, Mihalis, Persephonis, Peter

Journal:

Organic Letters

Year:

2014

Language:

english

File:

PDF, 1.44 MB

english, 2014

26

A Relativistic Quantum-Chemical Analysis of the trans Influence on 1 H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes

Greif, Anja H., Hrobárik, Peter, Hrobáriková, Veronika, Arbuznikov, Alexei V., Autschbach, Jochen, Kaupp, Martin

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

27

Mechanism of the cooperative Si–H bond activation at Ru–S bonds

Stahl, Timo, Hrobárik, Peter, Königs, C. David F., Ohki, Yasuhiro, Tatsumi, Kazuyuki, Kemper, Sebastian, Kaupp, Martin, Klare, Hendrik F. T., Oestreich, Martin

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 1.86 MB

english, 2015

28

Use of 77Se and 125Te NMR Spectroscopy to Probe Covalency of the Actinide-Chalcogen Bonding in [Th(En){N(SiMe3)2}3]- (E = Se, Te; n = 1, 2) and Their Oxo-Uranium(VI) Congeners

Smiles, Danil E., Wu, Guang, Hrobarik, Peter, Hayton, Trevor W.

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 1.15 MB

english, 2015

29

Synthesis, structure and bonding of hexaphenyl thorium( iv ): observation of a non-octahedral structure

Pedrick, Elizabeth A., Hrobárik, Peter, Seaman, Lani A., Wu, Guang, Hayton, Trevor W.

Journal:

Chemical Communications

Year:

2016

Language:

english

File:

PDF, 2.07 MB

english, 2016

30

Inside Cover: A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME) 1.5 ] 2 [UO 2 (CH 2 SiMe 3 ) 4 ] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl (Angew. Chem. Int. Ed. 11/2013)

Seaman, Lani A., Hrobárik, Peter, Schettini, Michael F., Fortier, Skye, Kaupp, Martin, Hayton, Trevor W.

Journal:

Angewandte Chemie International Edition

Year:

2013

File:

PDF, 1.09 MB

2013

31

Innentitelbild: A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME) 1.5 ] 2 [UO 2 (CH 2 SiMe 3 ) 4 ] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl (Angew. Chem. 11/2013)

Seaman, Lani A., Hrobárik, Peter, Schettini, Michael F., Fortier, Skye, Kaupp, Martin, Hayton, Trevor W.

Journal:

Angewandte Chemie

Year:

2013

File:

PDF, 1.08 MB

2013

32

Completing the Heterocubane Family [CpAlE] 4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [CpAl] 4 : Density Functional Theory Calculations of [CpAlE] 4 and Reactivity of [CpAlO] 4 toward Hydrolysis

Stelzer, Adrian C., Hrobárik, Peter, Braun, Thomas, Kaupp, Martin, Braun-Cula, Beatrice

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 2.04 MB

english, 2016

33

A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME) 1.5 ] 2 [UO 2 (CH 2 SiMe 3 ) 4 ] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl

Seaman, Lani A., Hrobárik, Peter, Schettini, Michael F., Fortier, Skye, Kaupp, Martin, Hayton, Trevor W.

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 447 KB

english, 2013

34

A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME) 1.5 ] 2 [UO 2 (CH 2 SiMe 3 ) 4 ] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl

Seaman, Lani A., Hrobárik, Peter, Schettini, Michael F., Fortier, Skye, Kaupp, Martin, Hayton, Trevor W.

Journal:

Angewandte Chemie

Year:

2013

Language:

english

File:

PDF, 406 KB

english, 2013

35

The Family of Ferrocene-Stabilized Silylium Ions: Synthesis, 29 Si NMR Characterization, Lewis Acidity, Substituent Scrambling, and Quantum-Chemical Analyses

Müther, Kristine, Hrobárik, Peter, Hrobáriková, Veronika, Kaupp, Martin, Oestreich, Martin

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 1.70 MB

english, 2013

36

Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study

Bühl, Michael, Ashbrook, Sharon E., Dawson, Daniel M., Doyle, Rachel A., Hrobárik, Peter, Kaupp, Martin, Smellie, Iain A.

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.06 MB

english, 2016

37

Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts

Remigio, Roberto Di, Repisky, Michal, Komorovsky, Stanislav, Hrobarik, Peter, Frediani, Luca, Ruud, Kenneth

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 968 KB

english, 2016

38

Giant spin–orbit effects on 1 H and 13 C NMR shifts for uranium( vi ) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions

Greif, Anja H., Hrobárik, Peter, Autschbach, Jochen, Kaupp, Martin

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.37 MB

english, 2016

39

Insights into trans-Ligand and Spin-Orbit Effects on electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes

Greif, Anja H., Hrobarik, Peter, Kaupp, Martin

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 1.91 MB

english, 2017

40

Synthesis, Thermochemistry, Bonding, and 13 C NMR Chemical Shift Analysis of a Phosphorano-Stabilized Carbene of Thorium

Smiles, Danil E., Wu, Guang, Hrobárik, Peter, Hayton, Trevor W.

Journal:

Organometallics

Year:

2017

Language:

english

File:

PDF, 1.59 MB

english, 2017

41

Cover Picture: Insights into trans -Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes (Chem. Eur. J. 41/2017)

Greif, Anja H., Hrobárik, Peter, Kaupp, Martin

Journal:

Chemistry - A European Journal

Year:

2017

File:

PDF, 366 KB

2017

42

Insights into trans -Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes

Greif, Anja H., Hrobárik, Peter, Kaupp, Martin

Journal:

Chemistry - A European Journal

Year:

2017

Language:

english

File:

PDF, 586 KB

english, 2017

43

Cooperative Al-H Bond Activation in DIBAL-H: Catalytic Generation of an Alumenium-Ion-Like Lewis Acid for Hydrodefluorinative Friedel-Crafts Alkylation

Forster, Francis, Metsanen, Toni T., Irran, Elisabeth, Hrobarik, Peter, Oestreich, Martin

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

44

Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes

Gohr, Sebastian, Hrobárik, Peter, Kaupp, Martin

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 2.02 MB

english, 2017

45

Thorium Cubanes–Synthesis, Solid-State and Solution Structures, Thermolysis, and Chalcogen Exchange Reactions

Ringgold, Marissa, Rehe, David, Hrobárik, Peter, Kornienko, Anna Y., Emge, Thomas J., Brennan, John G.

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 3.07 MB

english, 2018

46

Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis / trans-Influence on Stability, Insertion Chemistry and NMR Chemical Shifts

Rocchigiani, Luca, Fernandez-Cestau, Julio, Chambrier, Isabelle, Hrobárik, Peter, Bochmann, Manfred

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 1.68 MB

english, 2018

47

Solvent Acidity Driven Change in Photophysics and Significant Efficiency Improvement in Dye-Sensitized Solar Cells of a Benzothiazole-Derived Organic Sensitizer

Seintis, Kostas, Sahin, Cigdem, Sigmundova, Ivica, Stathatos, Elias, Hrobarik, Peter, Fakis, Mihalis

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.71 MB

english, 2018

48

Molecular Thorium Compounds with Dichalcogenide Ligands: Synthesis, Structure, 77 Se NMR Study, and Thermolysis

Wu, Wen, Rehe, David, Hrobárik, Peter, Kornienko, Anna Y., Emge, Thomas J., Brennan, John G.

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 2.91 MB

english, 2018

49

13 C NMR Shifts as an Indicator of U–C Bond Covalency in Uranium(VI) Acetylide Complexes: An Experimental and Computational Study

Mullane, Kimberly C., Hrobárik, Peter, Cheisson, Thibault, Manor, Brian C., Carroll, Patrick J., Schelter, Eric J.

Journal:

Inorganic Chemistry

Year:

2019

File:

PDF, 2.78 MB

2019

50

13 C NMR Shifts as an Indicator of U–C Bond Covalency in Uranium(VI) Acetylide Complexes: An Experimental and Computational Study

Mullane, Kimberly C., Hrobárik, Peter, Cheisson, Thibault, Manor, Brian C., Carroll, Patrick J., Schelter, Eric J.

Journal:

Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 2.78 MB

english, 2019