PUBLICATIONS 2011-2021

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[51] Angew. Chem. Int. Ed. 2021, Accepted.

Platinum-Templated Coupling of B=N Units: Synthesis of BNBN Analogues of 1,3-Dienes and a Butatriene

C. Brunecker, M. Arrowsmith, F. Fantuzzi, H. Braunschweig*

DOI: 10.1002/anie.202106161

DOI (German version): 10.1002/ange.202106161

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[50] J. Appl. Phys. 2021, 129, 205102.

Ab initio study of structural and electronic properties of lithium fluoride nanotubes

R. R. Oliveira*, F. Fantuzzi*, M. A. C. Nascimento*

DOI: 10.1063/5.0047243

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[49] Chem. Sci. 2021, Accepted.

Reactivity of cyano- and isothiocyanatoborylenes: metal coordination, one-electron oxidation and boron-centred Brønsted basicity

S. Hagspiel, E. Dren, M. Arrowsmith, F. Fantuzzi, A. Vargas, A. Rempel, M. Härterich, I. Krummenacher,  H. Braunschweig*

DOI: soon

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[48] Angew. Chem. Int. Ed. 2021, Accepted.

Isolation of Neutral, Mono-, and Dicationic B2P2 Rings by Diphosphorus Addition to a Boron–Boron Triple Bond

T. Brückner, F. Fantuzzi, T. E. Stennett, I. Krummenacher, R. D. Dewhurst, B. Engels, H. Braunschweig*

DOI: 10.1002/anie.202102218

DOI (German version): 10.1002/ange.202102218

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[47] Angew. Chem. Int. Ed. 2021, Accepted.

Adducts of the Parent Boraphosphaketene H2BPCO and their Decarbonylative Insertion Chemistry

S. Hagspiel, F. Fantuzzi, R. D. Dewhurst, A. Gärtner, F. Lindl, A. Lamprecht, H. Braunschweig*

DOI: 10.1002/anie.202103521

DOI (German version): 10.1002/ange.202103521

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[46] J. Chem. Phys. 2021, 154, 114302.

Fragmentation of isocyanic acid, HNCO, following core excitation and ionization

M. Gerlach, F. Fantuzzi*, L. Wohlfart, K. Kopp, B. Engels, J. Bozek, C. Nicolas, D. Mayer, M. Gühr, F. Holzmeier*, I. Fischer*

DOI: 10.1063/5.0044506

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[45] Chem. Commun. 2021, 57, 2645–2648.

Dialkynyldiboranes(4) and the selectable reactivity of their C–H, C≡C and B–B bonds

F. Schorr, F. Fantuzzi, R. D. Dewhurst, H. Braunschweig*

DOI: 10.1039/D1CC00265A

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[44] Angew. Chem. Int. Ed. 2021, 60, 6446–6450.

Highly Colored Boron-Doped Thiazolothiazoles from the Reductive Dimerization of Boron Isothiocyanates

S. Hagspiel, M. Arrowsmith, F. Fantuzzi, A. Vargas, A. Rempel, A. Hermann, T. Brückner, H. Braunschweig*

DOI: 10.1002/anie.202015508

DOI (German Version): 10.1002/ange.202015508

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[43] J. Org. Chem. 2021, 86, 264–278.

Rhodium(III)-Catalyzed C–H/N–H Alkyne Annulation of Non-Symmetric 2-Aryl-(Benz)Imidazole Derivatives: Photophysical and Mechanistic Insights

G. Dias, E. Paz, J. Kadooka, A. Sabino, L. Cury, K. Torikai, C. Simone, F. Fantuzzi, E. N. da Silva Jr.*

DOI: 10.1021/acs.joc.0c02054

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[42] Angew. Chem. Int. Ed. 2021, 60, 3812–3819.

Isolation and Reactivity of an Antiaromatic s-Block Metal Compound

D. K. Roy, T. Tröster, F. Fantuzzi, R. D. Dewhurst, C. Lenczyk, K. Radacki, C. Pranckevicius, B. Engels*, H. Braunschweig*

Highlighted in Chemistry World

DOI: 10.1002/anie.202014557

German version: 10.1002/ange.202014557

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[41] Dalton Trans. 2021, 50, 840–849.

Splitting of Multiple Hydrogen Molecules by Bioinspired Diniobium Metal Complexes: A DFT Study

F. Fantuzzi, M. A. C. Nascimento*, B. Ginovska, R. M. Bullock, S. Raugei*

Highlighted as Front Cover

Highlighted in Dalton Transactions HOT Articles
DOI: 10.1039/D0DT03411H

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[40] Angew. Chem. Int. Ed. 2021, 2963–2968.

Reduction and Rearrangement of a Boron(I) Carbonyl Complex

M. Rang, F. Fantuzzi, M. Arrowsmith, I. Krummenacher, E. Beck, R. Witte, A. Matler, A. Rempel, T. Bischof, K. Radacki, B. Engels, H. Braunschweig*

DOI: 10.1002/anie.202014167

DOI (German Version): 10.1002/ange.202014167

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[39] Chem. Eur. J. 2021, 27, 5160–5170.

Twisting versus Delocalization in CAAC- and NHC-Stabilized Boron-Based Biradicals: The Roles of Sterics and Electronics

P. Schmid, F. Fantuzzi, J. Klopf, N. B. Schröder, R. D. Dewhurst, H. Braunschweig, V. Engel, B. Engels*

Highlighted as Front Cover

Highlighted as Cover Profile

DOI: 10.1002/chem.202004619

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[38] Mon. Not. R. Astron. Soc. 2021, 500, 2564–2576.

Gas-Phase Spectroscopic Characterization of Neutral and Ionic Polycyclic Aromatic Phosphorus Heterocycles (PAPHs)

R. R. Oliveira*, G. Molpeceres*, F. Fantuzzi, H. M. Quitián-Lara, H. M. Boechat-Roberty, J. Kästner

DOI: 10.1093/mnras/staa3460

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[37] Chem. Commun. 2020, 56, 14809–14812.

Tuneable reduction of cymantrenylboranes to diborenes or borylene-derived boratafulvenes

U. Schmidt, F. Fantuzzi, M. Arrowsmith, A. Hermann, D. Prieschl, A. Rempel, B. Engels, H. Braunschweig*

DOI: 10.1039/D0CC06398C

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[36] Mon. Not. R. Astron. Soc. 2020, 499, 6066–6083.

Dissociative Single and Double Photoionization of Biphenyl (C12H10) by Soft X-rays in Planetary Nebulae

H. M. Quitián-Lara, F. Fantuzzi, R. R. Oliveira, M. A. C. Nascimento, W. Wolff, H. M. Boechat-Roberty*

DOI: 10.1093/mnras/staa3181

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[35] J. Phys. Chem. A 2020, 124, 9261–9271.

Production of Long-Lived Benzene Dications from Electron Impact in the 20-2000 eV Energy Range Combined with the Search for Global Minimum Structures

W. Wolff*, A. Perlin, R. R. Oliveira*, F. Fantuzzi, L. H. Coutinho, F. A. Ribeiro, G. Hilgers

DOI: 10.1021/acs.jpca.0c07931

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[34] RSC Adv. 2020, 10, 35039–35048.

Are Disulfide Bonds Resilient to Double Ionization? Insights from Coincidence Spectroscopy and Ab Initio Calculations

L. R. Varas*, F. Fantuzzi, L. H. Coutinho, R. B. Bernini, M. A. C. Nascimento, G. G. B. de Souza*

DOI: 10.1039/D0RA05979J

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[33] Chem. Sci. 2020, 11, 9134–9140.

Diverse Ring-Opening Reactions of Rhodium η4-Azaborete Complexes

M. Heß, T. E. Stennett, F. Fantuzzi, R. Bertermann, M. Schock, M. Schäfer, T. Thiess, H. Braunschweig*

DOI: 10.1039/D0SC02283G

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[32] J. Phys. Chem. A 2020, 124, 6845–6855.

Structure, Stability and Spectroscopic Properties of Small Acetonitrile Cation Clusters

H. B. A. Cerqueira†, J. C. Santos†, F. Fantuzzi, F. A. Ribeiro, M. L. M. Rocco, R. R. Oliveira*, A. B. Rocha (†: contributed equally)

DOI: 10.1021/acs.jpca.0c03529

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[31] Chem. Eur. J. 2020, 26, 16019–16027.

Functionalization of N2 via Formal 1,3-Haloboration of a Tungsten(0) σ-Dinitrogen Complex

A. Rempel, S. K. Mellerup. F. Fantuzzi, A. Herzog, A. Deißenberger, R. Bertermann, B. Engels, H. Braunschweig*

DOI: 10.1002/chem.202002678

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[30] Angew. Chem. Int. Ed. 2020, 59, 19338–19343.

cAAC-Stabilized 9,10-diboraanthracenes – acenes with open-shell singlet biradical ground states

C. Saalfrank, F. Fantuzzi, T. Kupfer, B. Ritschel, A. Matler, K. Hammond, I. Krummenacher, R. Bertermann, R. Wirthensohn, M. Finze, P. Schmid, V. Engel, B. Engels, H. Braunschweig*

Very Important Paper

DOI: 10.1002/anie.202008206

DOI (German version): 10.1002/ange.202008206

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[29] Angew. Chem. Int. Ed. 2020, 59, 15717–15725.

Oxidation, Coordination and Nickel-Mediated Deconstruction of a Highly Electron-Rich Diboron Analogue of 1,3,5-Hexatriene

A. Herrmann†, F. Fantuzzi†, M. Arrowsmith, T. Zorn, I. Krummenacher, B. Ritschel, K. Radacki, B. Engels, H. Braunschweig*  (†: contributed equally)

DOI: 10.1002/anie.202006131

DOI (German version): 10.1002/ange.202006131

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[28] Angew. Chem. Int. Ed. 2020, 59, 15480–15486.

Diborane(4) Azides: Surprisingly Stable Sources of Transient Iminoboranes

T. Thiess, G. Bélanger-Chabot†, F. Fantuzzi, M. Michel, M. Ernst, B. Engels, H. Braunschweig* (†: contributted equally)

DOI: 10.1002/anie.202003050

DOI (German version): 10.1002/ange.202003050

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[27] Chem. Eur. J. 2020, 26, 10981–10986.

Ruthenium(II)-Catalyzed Double Annulation of Quinones: Step-Economical Access to Valuable Bioactive Compounds

E. N. da Silva Jr.*, R. L. Carvalho, R. G. Almeida, L. G. Rosa, F. Fantuzzi, T. Rogge, P. M. S. Costa, C. O. Pessoa, C. Jacob, L. Ackermann*

Highlighted in Hot Topic: C-H Activation

Special Issue: 8th EuChemS Chemistry Congress

DOI: 10.1002/chem.202001434

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[26] Chem. Eur. J. 2020, 26, 8518–8523.

Boranediyl- and Diboran(4)-1,2-diyl-bridged Platinum A-Frame Complexes

C. Brunecker, J. H. Müssig, M. Arrowsmith, F. Fantuzzi, A. Stoy, J. Böhnke, A. Hofmann, R. Bertermann, B. Engels, H. Braunschweig*

DOI: 10.1002/chem.202001168

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[25] Chem. Sci. 2020, 11, 551–555.

Reduction of a Dihydroboryl Cation to a Boryl Anion and its Air-Stable, Neutral Hydroboryl Radical through Hydrogen Shuttling

S. Hagspiel, M. Arrowsmith, F. Fantuzzi, A. Hermann, V. Paprocki, R. Drescher, I. Krummenacher, H. Braunschweig*
 

DOI: 10.1039/C9SC05026D

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[24] Phys. Chem. Chem. Phys. 2019, 2498424992.

Unexpected Reversal of Stability in Strained Systems Containing One-Electron Bonds

F. Fantuzzi, W. Wolff*, H. M. Quitián-Lara, H. M. Boechat-Roberty*, G. Hilgers, B. Rudek, M. A. C. Nascimento*

 

2019 HOT PCCP Article

DOI: 10.1039/C9CP04964A

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[23] J. Am. Chem. Soc. 2019, 141, 1695416960.

Lewis-Base Stabilization of the Parent Al(I) Hydride under Ambient Conditions

S. Mellerup, Y. Cui, F. Fantuzzi, P. Schmid, J. Goettel, G. Bélanger-Chabot, M. Arrowsmith, I. Krummenacher, Q. Ye, V. Engel, B. Engels, H. Braunschweig*

DOI: 10.1021/jacs.9b09128

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[22] Chem. Commun. 2019, 55, 9677–9680.

Selective Mono- and Dimetallation of a Group 3 Sandwich Complex

A. J. Martínez-Martínez, A. R. Kennedy, V. Paprocki, F. Fantuzzi, R. D. Dewhurst, C. T. O'Hara, H. Braunschweig*, R. E. Mulvey*

DOI: 10.1039/C9CC03825F

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[21] Angew. Chem. Int. Ed. 2019, 58, 12893–12897.

Bond‐Strengthening Backdonation in Aminoborylene‐Stabilized Aminoborylenes: At the Intersection of Borylenes and Diborenes

C. Pranckevicius, C. Herok, F. Fantuzzi, B. Engels, H. Braunschweig*

Hot Paper

Special Issue: Science Forum 2019

DOI: 10.1002/anie.201906671

DOI (German version): 10.1002/ange.201906671

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[20] Mon. Not. R. Astron. Soc. 2019, 488, 451–469.

Destruction and multiple ionization of PAHs by X-rays in circumnuclear regions of AGNs

T. Monfredini, H. M. Quitián-Lara, F. Fantuzzi, W. Wolff*, E. Mendoza, A. F. Lago, D. A. Sales, M. G. Pastoriza, H. M. Boechat-Roberty*

Highlighted in Ciência LNLS
DOI: 10.1093/mnras/stz1021/5454755

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[19] Chem. Eur. J. 2019, 25, 5269–5279.

Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes

F. Fantuzzi, R. R. Oliveira, A. Henkes, J. Rubayo-Soneira, M. A. C. Nascimento*

DOI: 10.1002/chem.201805991

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[18] Inorg. Chem. 2018,  57, 3931–3940.

Diboryne Nanostructures Stabilized by Multitopic N-Heterocyclic Carbenes: A Computational Study

F. Fantuzzi, C. B. Coutinho, R. R. Oliveira, M. A. C. Nascimento*

DOI: 10.1021/acs.inorgchem.8b00089

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[17] J. Am. Chem. Soc. 2018, 140, 4288–4292.

Doubly and Triply Charged Species Formed from Chlorobenzene Reveal Unusual C-Cl Multiple Bonding

F. Fantuzzi, B. Rudek, W. Wolff*, M. A. C. Nascimento*

DOI: 10.1021/jacs.7b12749

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[16] Astrophys. J. 2018, 854, 61.

Hydrogenated Benzene in Circumstellar Environments: Insights into the Photostability of Super-hydrogenated PAHs

H. M. Quitián-Lara, F. Fantuzzi, M. A. C. Nascimento, W. Wolff, H. M. Boechat-Roberty*

Highlighted in AstroPAH

DOI: 10.3847/1538-4357/aaa977

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[15] Phys. Chem. Chem. Phys. 2017, 19, 19352–19359.

On the Metastability of Doubly Charged Homonuclear Diatomics

F. Fantuzzi, T. M. Cardozo, M. A. C. Nascimento*

DOI: 10.1039/C7CP02792C

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[14] Comp. Theor. Chem. 2017, 1116, 225–233.

Chemical Bonding in the Pentagonal-Pyramidal Benzene Dication and Analogous Isoelectronic Hexa-Coordinate Species

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[13] ChemistrySelect 2017, 2, 604–619.

The Nature of the Chemical Bond from a Quantum Mechanical Interference Perspective

F. Fantuzzi, D. W. O. de Sousa, M. A. C. Nascimento*

Review Paper

DOI: 10.1002/slct.201601535

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[12] Astrophys. J. 2016, 821, 4.

Single and Double Photoionization and Photodissociation of Toluene by Soft X-rays in a Circumstellar Environment

T. Monfredini, F. Fantuzzi, M. A. C. Nascimento, W. Wolff, H. M. Boechat-Roberty*

Highlighted in Destaques do IF/UFRJ

Highlighted in AstroPAH

DOI: 10.3847/0004-637X/821/1/4

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[11] ChemPhysChem, 2016, 17, 288–295.

The Nature of the Singlet and Triplet States of Cyclobutadiene as Revealed by Quantum Interference

F. Fantuzzi, T. M. Cardozo, M. A. C. Nascimento*

DOI: 10.1002/cphc.201500885

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[10] Chem. Eur. J. 2015, 21, 7814–7819.

Prediction of Boron-Boron Triple-Bond Polymers Stabilized by Janus-Type bis(N-Heterocyclic) Carbenes

F. Fantuzzi, M. A. C. Nascimento*

DOI: 10.1002/chem.201500241

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[9] J. Phys. Chem. A 2015, 119, 5335–5343.

Nature of the Chemical Bond and Origin of the Inverted Dipole Moment in Boron Fluoride: A Generalized Valence Bond Approach

F. Fantuzzi, T. M. Cardozo, M. A. C. Nascimento*

DOI: 10.1021/jp510085r

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[8] J. Chem. Theory Comput. 2014, 10, 2322–2332.

Description of Polar Chemical Bonds from the Quantum Mechanical Interference Perspective

F. Fantuzzi, M. A. C. Nascimento*

DOI: 10.1021/ct500334f

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[7] Phys. Chem. Chem. Phys. 2014, 16, 11024–11030.

The Non-Covalent Nature of the Molecular Structure of the Benzene Molecule

T. M. Cardozo, F. Fantuzzi, M. A. C. Nascimento*

DOI: 10.1039/C3CP55256J

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[6] Synlett 2014, 25, 1043–1044.

Mercury(II) Chloride

F. Fantuzzi*

DOI: 10.1055/s-0033-1340958

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[5] J. Phys. Chem. A 2013, 117, 4025–4034.

Interference Energy in C–H and C–C Bonds of Saturated Hydrocarbons: Dependence on the Type of Chain and Relationship to BDE

F. S. Vieira, F. Fantuzzi, T. M. Cardozo, M. A. C. Nascimento*

DOI: 10.1021/jp4005746

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[4] Chem. Phys. 2013, 410, 109–117.

Theoretical and Experimental Investigation on the Stability of Cn=1-6H(-) and Cn=1-4Hx(+) Clusters

F. Fantuzzi, L. Baptista*, A. B. Rocha, E. F. Silveira

DOI: 10.1016/j.chemphys.2012.11.010

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[3] Phys. Chem. Chem. Phys. 2012, 14, 5479–5488.

The Role of Quantum-Mechanical Interference and Quasi-Classical Effects in Conjugated Hydrocarbons

F. Fantuzzi, T. M. Cardozo, M. A. C. Nascimento*

DOI: 10.1039/C2CP24125K

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[2] Int. J. Quantum Chem. 2012, 112, 3303–3311.

Positive Molecular Ions and Ion-Neutral Complexes in the Gas Phase: Structure and Stability of C2H4O2(+) and C2H4O2(2+) Isomers

F. Fantuzzi, L. Baptista*, A. B. Rocha, H. M. Boechat-Roberty

Special Issue: The Brazilian Symposium on Theoretical Chemistry

DOI: 10.1002/qua.24181

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[1] Mon. Not. R. Astron. Soc. 2011, 417, 2631–2641.

Photodissociation of Methyl Formate in Circumstellar Environment: Stability under Soft X-Rays

F. Fantuzzi, S. Pilling, A. C. F. Santos, L. Baptista, A. B. Rocha, H. M. Boechat-Roberty*

DOI: 10.1111/j.1365-2966.2011.19424.x