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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

2024

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[101] SPR Organometallic Chemistry 2024, Accepted.

Computational Strategies for Modelling Excited States in Organometallic Chemistry

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

C. P. Souza, F. Fantuzzi

DOI:

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[100] Angew. Chem. Int. Ed. 2024, 63, e202401052.

Synthesis and Reactivity of a Dialane-Bridged Diradical

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

D. Dhara, L. Endres, I. Krummenacher, M. Arrowsmith, R. Dewhurst, B. Engels, R. Bertermann, M. Finze, S. Demeshko, F. Meyer, F. Fantuzzi, H. Braunschweig

DOI:

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[99] J. Phys. Chem. Lett. 2024, 15, 3757–3763

Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

L. Araujo, F. Fantuzzi, T. M. Cardozo

DOI:

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[98] Chem. Commun. 2024, 60, 3259–3262.

Hydrosilylation of B≡B triple bonds: Catalyst- and reductant-free construction of B–Si bonds and B2Si heterocycles

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

T Brückner, D. Duwe, F. Fantuzzi, M. Heß, R. D. Dewhurst, K. Radacki, H. Braunschweig

DOI:

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[97] Chem. Commun. 2024, 60, 1120–1123.

Stepwise and selective synthesis of chelating, multimetallic and mixed-metal π-diborene complexes

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

D. Duwe, K. Saha, L. Endres, T Brückner, R. D. Dewhurst, M. Dietz, K. Radacki, F. Fantuzzi, H. Braunschweig

DOI:

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[96] Chem. Eur. J., 2024, 30, e202303883.

Electrochemical Diselenation of BODIPY Fluorophores for Bioimaging Applications and Sensitization of 1O2

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

I. A. O. Bozzi, L. A. Machado, E. B. T. Diogo, F. G. Delolo, L. O. F. Barros, G. A. P. Graça, M. H. Araujo, F. T. Martins, L. F. Pedrosa, L. C. Luz, F. S. Rodembusch, J. S. F. Guimarães, A. G. Oliveira, S. Röttger, D. B. Werz, C. P. Souza, F. Fantuzzi, J. Han, T. B. Marder, H. Braunschweig, E. N. Silva Jr.

DOI:

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[95] Inorg Chem. 2024, 63, 12089–12099.

The Chlorido-Bismuth Dication: A Potent Lewis Acid Captured in a Hepta-Coordinate Species with a Stereochemically Active Lone Pair

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

A. Fetoh, F. Fantuzzi, C. Lichtenberg

DOI:

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[94] J. Chem. Phys. 2024, 160, 124308

Deciphering the irradiation induced fragmentation-rearrangement mechanisms in valence ionized CF3CH2F

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

V. S. A. Bonfim, C. P. Souza, D. A. B. Oliveira, L. Baptista, A. C. F. Santos, F. Fantuzzi

DOI:

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[93] Eur. Phys. J. D, 2024, 78, 77.

Dopant concentration effects on Si1−xGex crystals for emerging light-source technologies: A molecular dynamics study

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

M. D. Dickers, G. Sushko, A. Korol, N. J. Mason, F. Fantuzzi, A. V. Solov’yov

DOI:

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[92] Comprehensive Computational Chemistry, 2024, 1, 589–604.

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

DOI:

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[91] Comprehensive Computational Chemistry, 2024, 1, 552–588.

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

DOI:

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[90] Mon. Not. Royal Astron. Soc. 2024, 527, 10294–10308.

Decoding the molecular complexity of the solar-type protostar NGC 1333 IRAS 4A

Category C

Molecular Astrochemistry: Structure and Spectroscopy

H. M. Quitián-Lara, F. Fantuzzi, N. J. Mason, H. M. Boechat-Roberty

DOI:

2023

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[89] J. Am. Chem. Soc. 2023, 145, 23986-23993.

Boron Insertion into the N≡N bond of a Tungsten Dinitrogen Complex

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

L. Haufe, L. Endres, M. Arrowsmith, R. Bertermann, M. Dietz, F. Fantuzzi, M. Finze, H. Braunschweig

DOI:

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[88] Angew. Chem. Int. Ed. 2023, 62, e202213284.

Metal-Free Intermolecular C−H Borylation of N-Heterocycles at B−B Multiple Bonds

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

T. Brückner, B. Ritschel, J. O. C. Jiménez-Halla, F. Fantuzzi, D. Duwe, R. D. Dewhurst, H. Braunschweig
 

DOI: 10.1002/anie.202213284

DOI (German Version): 10.1002/ange.202213284

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[87] Chem. Sci. 2023, Accepted.

Catalyst-free diboration and silaboration of alkenes and alkynes using bis(9-heterofluorenyl)s

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

J. Gilmer, T. Trageser, L. Čaić, A. Virovets, M. Bolte, H.-W. Lerner, F. Fantuzzi, M. Wagner

DOI: 10.1039/D3SC01395B

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[86] Chem. Sci. 2023, 14, 5316–5322.

Synthesis, bridgehead functionalization, and photoisomerization of 9,10-diboratatriptycene dianions

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

S. E. Prey, J. Gilmer, S. V. Teichmann, L. Čaić, M. Wenisch, M. Bolte, A. Virovets, H.-W. Lerner, F. Fantuzzi, M. Wagner

DOI:

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[85] Chem. Sci. 2023, 14, 2215–2228.

Nickel boryl complexes and nickel-catalyzed alkyne borylation

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

L. Tendera, F. Fantuzzi, T. B. Marder, U. Radius

DOI: 10.1039/D2SC04690C

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[84] J. Chem. Theory Comput., 2023, 19, 9369–9387

Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

L. Craciunescu, M. Asbach, S. Wirsing, S. Hammer, F. Unger, K. Broch, F. Schreiber, G. Witte, A. Dreuw, P. Tegeder, F. Fantuzzi, B. Engels

DOI:

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[83] Chem. Sci. 2023, 14, 2215–2228.

Nickel boryl complexes and nickel-catalyzed alkyne borylation

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

L. Tendera, F. Fantuzzi, T. B. Marder, U. Radius

DOI: 10.1039/D2SC04690C

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[82] Chem. Sci. 2023, 14, 849–860.

Multifaceted behavior of a doubly reduced arylborane in B–H-bond activation and hydroboration catalysis

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

S. Prey, C. Herok, F. Fantuzzi, M. Bolte, H.-W. Lerner, B. Engels, M. Wagner

DOI: 10.1039/D2SC05518J

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[81] Chem. Commun. 2023, 59, 9199–9202.

Dibenzoberylloles: antiaromatic s-block fluorene analogues

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

T. Tröster, F. Endres, M. Arrowsmith, L. Endres, F. Fantuzzi, H. Braunschweig

DOI:

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[80] Chem. Commun. 2023, 59, 2295–2298.

Group IV heteroadamantanes: synthesis of Si6Sn4 and site-selective derivatization of Si6Ge4

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

B. Köstler, J. Gilmer, M. Bolte, A. Virovets, H.-W. Lerner, P. Albert, F. Fantuzzi, M. Wagner

DOI: 10.1039/D2CC06697A

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[79] Chem. Commun. 2023, 59, 716–719.

Dope it with germanium: selective access to functionalized Si5Ge heterocycles

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

B. Köstler, H. Bae, J. Gilmer, A. Virovets, H.-W. Lerner, P. Albert, F. Fantuzzi, M. Wagner

DOI: 10.1039/D2CC06060D

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[78] Chem. Eur J. 2023, 29, e202203119.

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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[77] J. Comput. Chem. 2023, 44, 456–467.

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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[76] Sens. Diagn. 2023, 2, 1649–1657.

A simple copper(II) dppy-based receptor for sensing of L-Cysteine and L-Histidine in aqueous acetonitrile medium

Category A

Electronic Structure and Reactivity of Main-Group and Organometallic Systems

D. Das, A. Roy, S. Sutradhar, F. Fantuzzi, B. Nath Ghosh

DOI:

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[75] Phys. Chem. Chem. Phys. 2023, 25, 25746–25760

Gas-phase C60Hn+q (n = 0–4, q = 0,1) Fullerenes and Fulleranes: Spectroscopic Simulations Shed Light on Cosmic Molecular Structures

Category C

Molecular Astrochemistry: Structure and Spectroscopy

R. R. Oliveira, G. Molpeceres, R. Montserrat, F. Fantuzzi, A. B. Rocha, J. Kästner

DOI:

2022

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[74] J. Am. Chem. Soc. 2022, 144, 21363–21370.

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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[73] 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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[72] 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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[71] 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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[70] 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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[69] Chem. Commun. 2022, 58, 13357–13360.

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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[68] 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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[67] 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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[66] 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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[65] 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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[64] 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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[63] 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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[62] 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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[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

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