PUBLICATIONS

Category A: Electronic Structure and Reactivity of Main-Group and Organometallic Systems

Category B: Valence Bond Theory and the Interference Energy Analysis

Category C: Molecular Astrochemistry: Structure and Spectroscopy

2022

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[78] J. Am. Chem. Soc. 2022, Accepted.

Highly Strained Arene-Fused 1,2-Diborete Biradicaloid

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

A. Gärtner, L. Meier, M. Arrowsmith, M. Dietz, I. Krummenacher, R. Bertermann, F. Fantuzzi, H. Braunschweig

 

DOI: 10.1021/jacs.2c09971

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[77] Chem. Commun. 2022, Accepted.

A rigid redox-active-ligand-supported bis(germylene) as a two-centre, six-electron donor

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

J. Cui, J. Weiser, F. Fantuzzi, M. Dietz, Y. Yatsenko, A. Häfner, S. Nees, I. Krummenacher, M. Zhang, K. Hammond, P. Roth, W. Lu, R. D. Dewhurst, B. Engels, H. Braunschweig

 

DOI: 10.1039/D2CC05325J

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[76] Chem. Eur. J. 2022, Accepted.

A Hydride-Substituted Homoleptic Silylborate: How Similar is it to its Diborane(6)-Dianion Isostere?

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

J. Gilmer, M. Bolte, A. Virovets, H.-W. Lerner, F. Fantuzzi, M. Wagner

 

DOI: 10.1002/chem.202203119

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[75] J. Comput. Chem. 2022, Accepted.

Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

J. Weiser, J. Cui, R. D. Dewhurst, H. Braunschweig, B. Engels, F. Fantuzzi

DOI: 10.1002/jcc.26994

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[74] Angew. Chem. Int. Ed. 2022, 61, e202113947.

An Unsymmetrical, Cyclic Diborene Based on a Chelating CAAC Ligand and its Small-Molecule Activation and Rearrangement Chemistry

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

W. Lu, A. Jayaraman, F. Fantuzzi, R. D. Dewhurst, M. Härterich, M. Dietz, S. Hagspiel, I. Krummenacher, K. Hammond, J. Cui, H. Braunschweig

Hot Paper

DOI: 10.1002/anie.202113947

DOI (German version): 10.1002/ange.202113947

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[73] Chem. Sci. 2022, 13, 9693–9700.

Stepwise reduction of a base-stabilised ferrocenyl aluminium(III) dihalide for the synthesis of structurally-diverse dialane species

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

D. Dhara, F. Fantuzzi, M. Härterich, R. D. Dewhurst, I. Krummenacher, M. Arrowsmith, C. Pranckevicius, H. Braunschweig

DOI: 10.1039/D2SC02783F

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[72] Chem. Sci. 2022, 13, 5118–5129.

Can a Wanzlick-like equilibrium exist between dicoordinate borylenes and diborenes?

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

F. Fantuzzi, Y. Jiao, R. D. Dewhurst, F. Weinhold, H. Braunschweig, B. Engels

Highlighted as Inside Front Cover

DOI: 10.1039/D1SC05988B

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[71] J. Phys. Chem. Lett. 2022, 13, 3726–3731.

Accurate Polarization-Resolved Absorption Spectra of Organic Semiconductor Thin Films Using First-Principles Quantum-Chemical Methods: Pentacene as a Case Study

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

L. Craciunescu, S. Wirsing, S. Hammer, K. Broch, A. Dreuw, F. Fantuzzi, V. Sivaesan, P. Tegeder, B. Engels

DOI: 10.1021/acs.jpclett.2c00573

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[70] Chem. Commun. 2022, 58, 9826–9829.

Dihalo bismuth cations: unusual coordination properties and inverse solvent effects in Lewis acidity

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

J. Ramler, A. Stoy, T. Preitschopf, J. Kettner, I. Fischer, B. Roling, F. Fantuzzi, C. Lichtenberg

DOI: 10.1039/D2CC04017D

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[69] Chem. Commun. 2022, 58, 4735–4738.

Azidoborolate anions and azidoborole adducts: isolable forms of an unstable borole azide

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

F. Lindl, F. Fantuzzi, L. Mailänder, C. Hörl, G. Belangér-Chabot, H. Braunschweig

Special Issue: Boron Chemistry in the 21st Century: From Synthetic Curiosities to Functional Molecules

DOI: 10.1039/D2CC00543C

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[68] Chem. Commun. 2022, 58, 4464–4467.

Electrophilic activation of difunctional aminoboranes: B–N coupling versus intramolecular Cl/Me exchange

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

M. Maier, J. Klopf, C. Glasmacher, F. Fantuzzi, J. Bachmann, O. Ayhan, A. Koer, B. Engels, H. Helten

Special Issue: Boron Chemistry in the 21st Century: From Synthetic Curiosities to Functional Molecules

DOI: 10.1039/D2CC00976E

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[67] Chem. Eur. J. 2022, 28, e202201398.

Modulation of the Naked-eye and Fluorescence Color of a Protonated Boron-doped Thiazolothiazole by Anion-dependent Hydrogen Bonding

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

S. Hagspiel, F. Fantuzzi, M. Arrowsmith, A. Gärtner, M. Fest, J. Weiser, B. Engels, H. Helten, H. Braunschweig

DOI: 10.1002/chem.202201398

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[66] Chem. Eur J. 2022, 28, e202200832.

Probing the Potential of Hitherto Unexplored Base-Stabilized Borylenes in Dinitrogen Binding

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

F. Fantuzzi, R. Moral, R. D. Dewhurst, H. Braunschweig, A. K. Phukan

Hot Paper; Highlighted as Front Cover; Highlighted as Cover Profile

DOI: 10.1002/chem.202104123

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[65] Dalton Trans. 2022, 51, 6197–6203.

1,2-Dialkynyldiboranes(4): B–B versus C≡C bond reactivity

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

F. Schorr, M. Arrowsmith, F. Fantuzzi, A. Rempel, H. Braunschweig

Highlighted in Dalton Transactions HOT Articles

DOI: 10.1039/D2DT00683A

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[64] Eur. J. Org. Chem. 2022, 28, e202200590.

Ruthenium(II)-Catalyzed C–H/N–H Alkyne Annulation of Nonsymmetric Imidazoles: Mechanistic Insights by Computation and Photophysical Properties

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

L. A. Machado, E. R. S. Paz, M. H. Araujo, L. D. Almeida, I. A. O. Bozzi, G. G. Dias, C. L. M. Pereira, L. F. Pedrosa, F. Fantuzzi, F. T. Martins, L. A. Cury, E. N. da Silva Jr

Special Issue: Organic and Supramolecular Chemistry in Latin America

DOI: 10.1002/ejoc.202200590

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[63] Elsevier's Major Reference Work - VB Theory, 2022, Accepted.

The quantum interference energy analysis: a tutorial introduction

Category B

Valence Bond Theory and the Interference Energy Analysis

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

Book Chapter

DOI: soon

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[62] Elsevier's Major Reference Work - VB Theory, 2022, Accepted.

The Chemical Bond as a Manifestation of Quantum Mechanical Interference: Theory and Applications of the Interference Energy Analysis Using SCGVB Wave Functions

Category B

Valence Bond Theory and the Interference Energy Analysis

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

Book Chapter

DOI: 10.1016/B978-0-12-821978-2.00027-1

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[61] Mon. Not. R. Astron. Soc. 2022, 512, 4669–4682.

Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy, and implications in AGN environments

Category C

Molecular Astrochemistry: Structure and Spectroscopy

J. C. Santos, F. Fantuzzi, H. M. Quitián-Lara, Y. Martins-Franco, K. Menéndez-Delmestre, H. M. Boechat-Roberty, R. R. Oliveira

Highlighted in AstroPAH

DOI: 10.1093/mnras/stac679

arXiv: 2203.04585

2021

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[60] Angew. Chem. Int. Ed. 2021, 60, 24338–24394.

The Dimethylbismuth Cation: Entry into Dative Bi–Bi Bonding and Unconventional Methyl Exchange

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

J. Ramler, F. Fantuzzi, F. Geist, A. Hanft, H. Braunschweig, B. Engels, C. Lichtenberg

Hot Paper; Highlighted as Frontispiece

DOI: 10.1002/anie.202109545

DOI (German Version): 10.1002/ange.202109545

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[59] Angew. Chem. Int. Ed. 2021, 60, 24318–24325.

Cyclo-Dipnictadialanes

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

S. Nees, F. Fantuzzi, T. Wellnitz, M. Fischer, J.-E. Siewert, J. T. Goettel, A. Hofmann, M. Härterich, H. Braunschweig, C. Hering-Junghans

DOI: 10.1002/anie.202111121

DOI (German Version): 10.1002/ange.202111121

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[58] Angew. Chem. Int. Ed. 2021, 60, 20776–20780.

A Neutral Beryllium(I) Radical

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

C. Czernetzki, M. Arrowsmith, F. Fantuzzi, A. Gärtner, I. Krummenacher, F. Schorr, T. Tröster, H. Braunschweig

Very Important Paper; Department’s Most Read Paper on ResearchGate (August 2021)

DOI: 10.1002/anie.202108405

DOI (German version): 10.1002/ange.202108405

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[57] Angew. Chem. Int. Ed. 2021, 60, 16864–16868.

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1002/anie.202106161

DOI (German version): 10.1002/ange.202106161

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[56] Angew. Chem. Int. Ed. 2021, 60, 13666–13670.

Adducts of the Parent Boraphosphaketene H2BPCO and their Decarbonylative Insertion Chemistry

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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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[55] Angew. Chem. Int. Ed. 2021, 60, 13661–13665.

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

Isolation and Reactivity of an Antiaromatic s-Block Metal Compound

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI (German version): 10.1002/ange.202014557

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

Reduction and Rearrangement of a Boron(I) Carbonyl Complex

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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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[51] Chem. Sci. 2021, 12, 11864–11872.

One- and Two-Electron Reduction of Triarylborane-Based Helical Donor-Acceptor Compounds

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

X. Jia, J. Nitsch, Z. Wu, A. Friedrich, J. Krebs, I. Krummenacher, F. Fantuzzi, H. Braunschweig, M. Moos, C. Lambert, B. Engels, T. Marder

DOI: 10.1039/D1SC02409D

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[50] Chem. Sci. 2021, 12, 7937–7942.

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1039/D1SC01580J

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1039/D1CC00265A

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[48] Chem. Eur. J. 2021, 27, 16043–16048.

Controlled Synthesis of Oligomers Containing Main-Chain B(sp2)-B(sp2) Bonds

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

F. Schorr, N. Schopper, N. Riensch, F. Fantuzzi, M. Neder, R. Dewhurst, T. Thiess, T. Brückner, K. Hammond, H. Helten, M. Finze, H. Braunschweig

DOI: 10.1002/chem.202103366

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[47] Chem. Eur. J. 2021, 27, 15751–15756.

Diphosphino-Functionalized 1,8-Naphthyridines: a Multifaceted Ligand Platform for Boranes and Diboranes

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

J. Cui, M. Dietz, M. Härterich, F. Fantuzzi, W. Lu, R. Dewhurst, H. Braunschweig

DOI: 10.1002/chem.202102721

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[46] Chem. Eur. J. 2021, 27, 12126–12136.

Taming the Antiferromagnetic Beast: Computational Design of Ultrashort Mn−Mn Bonds Stabilized by N-Heterocyclic Carbenes

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

M. A. S. Francisco, F. Fantuzzi, T. M. Cardozo, P. M. Esteves, B. Engels, R. R. Oliveira

DOI: 10.1002/chem.202101116

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

Hot Paper; Highlighted as Front Cover; Highlighted as Cover Profile

DOI: 10.1002/chem.202004619

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[44] Inorg. Chem. 2021, 60, 17, 12790–12800.

Understanding, Modulating, and Leveraging Transannular M→Z Interactions

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

B. Ghosh, F. Fantuzzi, A. Phukan

Department’s Most Read Paper on ResearchGate (August 2021)

DOI: 10.1021/acs.inorgchem.1c00977

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[43] Dalton Trans. 2021, 50, 12430–12434.

Unexpected formation of a dodecanuclear {Co(II)6Cu(II)6} nanowheel under ambient conditions: magneto-structural correlations

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

W. D. do Pim, I. F. Silva, E. N. da Silva Jr., H. O. Stumpf, W. X. C. Oliveira, E. F. Pedroso, C. B. Pinheiro. Y. Journaux, F. Fantuzzi, I. Krummenacher, H. Braunschweig, B. Engels, J. Cano, M. Julve, C. L. M. Pereira

DOI: 10.1039/D1DT02268G

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[42] 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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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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[41] Dalton Trans. 2021, 50, 840–849.

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1063/5.0047243

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

Gas-phase spectroscopic characterization of neutral and ionic polycyclic aromatic phosphorus heterocycles (PAPHs)

Category C

Molecular Astrochemistry: Structure and Spectroscopy

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

Highlighted in AstroPAH

DOI: 10.1093/mnras/staa3460

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

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

Category C

Molecular Astrochemistry: Structure and Spectroscopy

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

Department's Most Read Paper on ResearchGate (May 2021)

DOI: 10.1063/5.0044506

2020

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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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[36] 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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

A. Hermann, F. Fantuzzi, M. Arrowsmith, T. Zorn, I. Krummenacher, B. Ritschel, K. Radacki, B. Engels, H. Braunschweig

DOI: 10.1002/anie.202006131

DOI (German version): 10.1002/ange.202006131

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

T. Thiess, G. Bélanger-Chabot, F. Fantuzzi, M. Michel, M. Ernst, B. Engels, H. Braunschweig

Department's Most Read Paper on ResearchGate (July 2020)

DOI: 10.1002/anie.202003050

DOI (German version): 10.1002/ange.202003050

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[34] Chem. Sci. 2020, 11, 9134–9140.

Diverse Ring-Opening Reactions of Rhodium η4-Azaborete Complexes

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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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[33] 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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1039/C9SC05026D

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

Tuneable reduction of cymantrenylboranes to diborenes or borylene-derived boratafulvenes

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1039/D0CC06398C

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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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

Department's Most Read Paper on ResearchGate (March 2020)

DOI: 10.1002/chem.202001168

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

Dissociative single and double photoionization of biphenyl (C12H10) by soft X-rays in planetary nebulae

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

Highlighted in AstroPAH

DOI: 10.1093/mnras/staa3181

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[27] RSC Adv. 2020, 10, 35039–35048.

Are disulfide bonds resilient to double ionization? Insights from coincidence spectroscopy and ab initio calculations

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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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[26] 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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1021/acs.jpca.0c07931

ch3cn.jpg

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

Structure, Stability and Spectroscopic Properties of Small Acetonitrile Cation Clusters

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

H. B. A. Cerqueira, J. C. Santos, F. Fantuzzi. F. A. Ribeiro, M. L. M. Rocco, R. R. Oliveira, A. B. Rocha

DOI: 10.1021/acs.jpca.0c03529

2019

2019_Soren.jpg

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

[24] J. Am. Chem. Soc. 2019, 141, 16954–16960.

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

2019_conor.jpg

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

[23] 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

2019_valerie

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

[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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Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

[21] 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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Category B

Valence Bond Theory and the Interference Energy Analysis

[20] Phys. Chem. Chem. Phys. 2019, 21, 24984–24992.

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

Hot PCCP Article

DOI: 10.1039/C9CP04964A

astrochem3.jpg

Category C

Molecular Astrochemistry: Structure and Spectroscopy

[19] 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 AstroPAH; Highlighted in Ciência LNLS

DOI: 10.1093/mnras/stz1021

arXiv: 1808.07626

2018

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1021/jacs.7b12749

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

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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

DOI: 10.1021/acs.inorgchem.8b00089

astrochem3.jpg

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

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

Category C

Molecular Astrochemistry: Structure and Spectroscopy

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

2017

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

On the metastability of doubly charged homonuclear diatomics

Category B

Valence Bond Theory and the Interference Energy Analysis

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

Category B

Valence Bond Theory and the Interference Energy Analysis

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

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

Category B

Valence Bond Theory and the Interference Energy Analysis

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

Review Paper

DOI: 10.1002/slct.201601535

2016

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[12] ChemPhysChem, 2016, 17, 288–295.

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

Category B

Valence Bond Theory and the Interference Energy Analysis

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

DOI: 10.1002/cphc.201500885

astrochem3.jpg

[11] Astrophys. J. 2016, 821.

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

Category C

Molecular Astrochemistry: Structure and Spectroscopy

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

Highlighted in AstroPAH; Highlighted in Destaques do IF/UFRJ

DOI: 10.3847/0004-637X/821/1/4

2015

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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

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

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

Category B

Valence Bond Theory and the Interference Energy Analysis

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

DOI: 10.1021/jp510085r

2014

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[8] Synlett 2014, 25, 1043–1044.

Mercury(II) Chloride

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

F. Fantuzzi

DOI: 10.1055/s-0033-1340958

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

Description of Polar Chemical Bonds from the Quantum Mechanical Interference Perspective

Category B

Valence Bond Theory and the Interference Energy Analysis

F. Fantuzzi, M. A. C. Nascimento

DOI: 10.1021/ct500334f

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

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

Category B

Valence Bond Theory and the Interference Energy Analysis

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

DOI: 10.1039/C3CP55256J

2013

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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 Bond Dissociation Energy

Category B

Valence Bond Theory and the Interference Energy Analysis

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

Category C

Molecular Astrochemistry: Structure and Spectroscopy

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

DOI: 10.1016/j.chemphys.2012.11.010

2012

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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

Category B

Valence Bond Theory and the Interference Energy Analysis

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

DOI: 10.1039/C2CP24125K

astrochem3.jpg

[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

Category C

Molecular Astrochemistry: Structure and Spectroscopy

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

Special Issue: The Brazilian Symposium on Theoretical Chemistry

DOI: 10.1002/qua.24181

2011

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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

Category C

Molecular Astrochemistry: Structure and Spectroscopy

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