PUBLICATIONS
Accepted
[117] Journal of the American Chemical Society
Ambient Temperature Isolation of a Monoatomic Boron(0) Complex
W. Kennedy, V. Pattathil, Y. Wei, F. Fantuzzi, C. Pranckevicius
J. Am. Chem. Soc. 2025, Accepted. DOI: 10.1021/jacs.4c14915
[116] Angewandte Chemie
Straightforward Formation of Borirenes from Boroles and Dialkynes
P. H. R. Oliveira, M. O. Rodrigues, C. D. G. da Silva, J. Bohlen, M. Arrowsmith, A. Jayaraman, L. Lubczyk, F. Fantuzzi, E. N. da Silva Jr., H. Braunschweig
Angew. Chem. Int. Ed. 2025, Accepted. DOI: soon
[115] Chemical Science
More π, please: What drives the formation of unsaturated molecules in the interstellar medium?
J. Londoño-Restrepo, S. Gómez, H. M. Quitián-Lara, F. Fantuzzi, A. Restrepo
Chem. Sci. 2025, Accepted. DOI: 10.1039/D4SC07986H
[114] ACS Omega
Bis(diiminate)-Supported Bimetallic Complexes: Tri-Coordinated Zinc for Nitrile and Carbodiimide Hydroboration
D. Parveen, R. K. Yadav, F. Fantuzzi, D. K. Roy
ACS Omega 2025, Accepted. DOI: 10.1021/acsomega.4c08068
[113] WIREs Forensic Science
Density functional theory in forensic science: Applications and challenges
L. S. Mariotto, C. H. P. Rodrigues, N. J. Mason, A. T. Bruni, F. Fantuzzi
WIREs Forensic Sci. 2025, Accepted. DOI: soon
2025
[112] Chemistry - A European Journal
Bismuth Bound to Transition Metals: Visible-Light-Induced Olefin Coordination, Reductive Elimination, and Oxidative Addition
J. Ramler, F. Geist, C. Mihm, L. Lubczyk, S. Reith, C. Herok, F. Fantuzzi, C. Lichtenberg
Chem. Eur. J. 2024, Accepted. DOI: 10.1002/chem.202403253
Highlighted as Front Cover
[111] Journal of Photochemistry and Photobiology A: Chemistry
A copper complex receptor for nanomolar sulfide sensing and applications in DNA/BSA binding
D. Das, A. Roy, C. P. Souza, S. Mondal, S. Sutradhar, P. Sarkar, F. Fantuzzi, B. N. Ghosh
J. Photochem. Photobiol. A 2024, Accepted. DOI: 10.1016/j.jphotochem.2024.116154
[110] Journal of Computational Chemistry
Linear or cyclic? Theoretical investigation of astrophysically relevant magnesium-bearing MgCnH carbon chains and related isomers
A. K. M. S. Gomes, R. R. Oliveira, T. M. Cardozo, F. Fantuzzi
J. Comput. Chem. 2024, 46, e70031. DOI: doi.org/10.1002/jcc.70031
Highlighted in Special Issue to Celebrate Professor Hans Lischka's 80th Birthday
[109] Physical Chemistry Chemical Physics
Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis
L. Araujo, M. A. C. Nascimento, T. M. Cardozo, F. Fantuzzi
Phys. Chem. Chem. Phys. 2024, Accepted. DOI: 10.1039/D4CP04028G
[108] ChemistryEurope
Applying Metallo-Organic Ligand Design Principles to the Stereoselective Synthesis of a Peptide-Based Pd2L4X4 Cage
D. F. Brightwell, K. Samanta, J. Muldoon, P. C. Fleming, Y. Ortin, P. G. Waddell, M. J. Hall, E. R. Clark, F. Fantuzzi, A. Palma
ChemistryEurope, 2024, Accepted. DOI: 10.1002/ceur.202400050
Highlighted as Front Cover
2024
[107] Journal of the American Chemical Society
A Discrete Trialane with a Near-Linear Al3 Axis
D. Dhara, L. Endres, A. Roy, R. D. Dewhurst, F. Fantuzzi, H. Braunschweig
J. Am. Chem. Soc. 2024, Accepted. DOI: 10.1021/jacs.4c10967
[106] Angewandte Chemie
Synthesis and Reactivity of a Dialane-Bridged Diradical
D. Dhara, L. Endres, I. Krummenacher, M. Arrowsmith, R. Dewhurst, B. Engels, R. Bertermann, M. Finze, S. Demeshko, F. Meyer, F. Fantuzzi, H. Braunschweig
Angew. Chem. Int. Ed. 2024, 63, e202401052. DOI: 10.1002/anie.202401052
Angew. Chem. 2024, 126, e202401052. DOI: 10.1002/ange.202401052
[105] The Journal of Physical Chemistry Letters
Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds
L. Araujo, F. Fantuzzi, T. M. Cardozo
J. Phys. Chem. Lett. 2024, 15, 3757–3763. DOI: 10.1021/acs.jpclett.4c00826
[104] Chemical Communications
Hydrosilylation of B≡B triple bonds: Catalyst- and reductant-free construction of B–Si bonds and B2Si heterocycles
T Brückner, D. Duwe, F. Fantuzzi, M. Heß, R. D. Dewhurst, K. Radacki, H. Braunschweig
Chem. Commun. 2024, 60, 3259–3262. DOI: 10.1039/D4CC00141A
[103] Chemical Communications
Stepwise and selective synthesis of chelating, multimetallic and mixed-metal π-diborene complexes
D. Duwe, K. Saha, L. Endres, T Brückner, R. D. Dewhurst, M. Dietz, K. Radacki, F. Fantuzzi, H. Braunschweig
Chem. Commun. 2024, 60, 1120–1123. DOI: 10.1039/D3CC05477B
[102] Chemistry - A European Journal
Electrochemical Diselenation of BODIPY Fluorophores for Bioimaging Applications and Sensitization of 1O2
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.
Chem. Eur. J., 2024, 30, e202303883. DOI: 10.1002/chem.202303883
[101] Monthly Notices of the Royal Astronomical Society
A systematic IR and VUV spectroscopic investigation of ion, electron, and thermally processed ethanolamine ice
J. Zhang, A. T. Muiña, D. V. Mifsud, Z. Kaňuchová, K. Cielinska, P. Herczku, K. K. Rahul, S. T. S. Kovács, R. Rácz, J. C. Santos, A. T. Hopkinson, L. Craciunescu, N. C. Jones, S. V. Hoffmann, S. Biri, I. Vajda, I. Rajta, A. Dawes, B. Sivaraman, Z. Juhász, B. Sulik, H. Linnartz, L. Hornekær, F. Fantuzzi, N. J. Mason, S. Ioppolo
Mon. Not. R. Astr. Soc. 2024, 533, 826–840. DOI: 10.1093/mnras/stae1860
[100] Monthly Notices of the Royal Astronomical Society
Decoding the molecular complexity of the solar-type protostar NGC 1333 IRAS 4A
H. M. Quitián-Lara, F. Fantuzzi, N. J. Mason, H. M. Boechat-Roberty
Mon. Not. R. Astron. Soc. 2024, 527, 10294–10308. DOI: 10.1093/mnras/stad3873
[99] Inorganic Chemistry
The Chlorido-Bismuth Dication: A Potent Lewis Acid Captured in a Hepta-Coordinate Species with a Stereochemically Active Lone Pair
A. Fetoh, F. Fantuzzi, C. Lichtenberg
Inorg Chem. 2024, 63, 12089–12099. DOI: 10.1021/acs.inorgchem.4c01076
[98] Chemistry - An Asian Journal
SuFEx-Functionalized Quinones via Ruthenium-Catalyzed C–H Alkenylation: A Potential Building Block for Bioactivity Valorization
J. C. de Oliveira, B. U. Abreu, E. R. S. Paz, R. G. Almeida, J. Honorato, C. P. Souza, F. Fantuzzi, V. F. S. Ramos, R. F. S. Menna-Barreto, M. H. Araujo, G. A. M. Jardim, E. N. da Silva Jr.
Chem. Asian J. 2024, Accepted. DOI: 10.1002/asia.202400757
Highlighted as Front Cover
Highlighted in Special Issue: 19th Brazilian Meeting on Organic Synthesis (BMOS)
Highlighted in Special Issue: Hot Topic: C-H Activation
[97] The Journal of Chemical Physics
Deciphering the irradiation induced fragmentation-rearrangement mechanisms in valence ionized CF3CH2F
V. S. A. Bonfim, C. P. Souza, D. A. B. Oliveira, L. Baptista, A. C. F. Santos, F. Fantuzzi
J. Chem. Phys. 2024, 160, 124308. DOI: 10.1063/5.0188201
Highlighted in Special Issue: 2024 JCP Emerging Investigators
[96] European Journal of Inorganic Chemistry
Single-Electron Oxidation, Chloride Abstraction, and Hydride-Induced Decomposition of a Dichloro-Bis(Germylene)
Y. He, J. Weiser; C. P. Souza; M. Dietz; I. Krummenacher; R. D. Dewhurst; H. Braunschweig, F. Fantuzzi, J. Cui
Eur. J. Inorg. Chem. 2024, Accepted. DOI: 10.1002/ejic.202400422
[95] The European Physical Journal D
Dopant concentration effects on Si1−xGex crystals for emerging light-source technologies: A molecular dynamics study
M. D. Dickers, G. Sushko, A. Korol, N. J. Mason, F. Fantuzzi, A. V. Solov’yov
Eur. Phys. J. D, 2024, 78, 77. DOI: 10.1140/epjd/s10053-024-00870-2
[94] Book Chapter
Computational Strategies for Modelling Excited States in Organometallic Chemistry
C. P. Souza, F. Fantuzzi
SPR Organometallic Chemistry 2024, Accepted. DOI: soon
[93] Book Chapter
The Quantum Interference Energy Analysis: A Tutorial Introduction
T. M. Cardozo, D. W. O. de Sousa, F. Fantuzzi, M. A. C. Nascimento
Comprehensive Computational Chemistry, 2024, 1, 589–604. DOI: 10.1016/B978-0-12-821978-2.00032-5
[92] Book Chapter
The Chemical Bond as a Manifestation of Quantum Mechanical Interference: Theory and Applications of the Interference Energy Analysis Using SCGVB Wave Functions
T. M. Cardozo, D. W. O. de Sousa, F. Fantuzzi, M. A. C. Nascimento
Comprehensive Computational Chemistry, 2024, 1, 552–588. DOI: 10.1016/B978-0-12-821978-2.00027-1
[91] Outreach Paper
Gases nobres: a química oculta dos elementos inertes [Noble gases: the hidden chemistry of inert elements]
L. Araujo, F. Fantuzzi, T. M. Cardozo
Ciência Hoje, 2024, 407. [link]
2023
[90] Journal of the American Chemical Society
Boron Insertion into the N≡N bond of a Tungsten Dinitrogen Complex
L. Haufe, L. Endres, M. Arrowsmith, R. Bertermann, M. Dietz, F. Fantuzzi, M. Finze, H. Braunschweig​
J. Am. Chem. Soc. 2023, 145, 23986-23993. DOI:
[89] Angewandte Chemie
Metal-Free Intermolecular C−H Borylation of N-Heterocycles at B−B Multiple Bonds
T. Brückner, B. Ritschel, J. O. C. Jiménez-Halla, F. Fantuzzi, D. Duwe, R. D. Dewhurst, H. Braunschweig
Angew. Chem. Int. Ed. 2023, 62, e202213284. DOI: 10.1002/anie.202213284
Angew. Chem. 2023, 135, e202213284. DOI: 10.1002/ange.202213284
[88] Chemical Science
Catalyst-free diboration and silaboration of alkenes and alkynes using bis(9-heterofluorenyl)s
J. Gilmer, T. Trageser, L. Čaić, A. Virovets, M. Bolte, H.-W. Lerner, F. Fantuzzi, M. Wagner​
Chem. Sci., 2023, 14, 4589-4596. DOI: 10.1039/D3SC01395B
Highlighted in Chemical Science’s Most popular 2023 inorganic chemistry articles
[87] Chemical Science
Synthesis, bridgehead functionalization, and photoisomerization of 9,10-diboratatriptycene dianions
S. E. Prey, J. Gilmer, S. V. Teichmann, L. Čaić, M. Wenisch, M. Bolte, A. Virovets, H.-W. Lerner, F. Fantuzzi, M. Wagner​
Chem. Sci. 2023, 14, 5316–5322. DOI: 10.1039/D3SC00555K
Highlighted in Synfacts: Synthesis of Boratatriptycene (DOI: 10.1055/s-0042-1751984)​
[86] Chemical Science
Nickel boryl complexes and nickel-catalyzed alkyne borylation
L. Tendera, F. Fantuzzi, T. B. Marder, U. Radius
Chem. Sci. 2023, 14, 2215–2228. DOI: 10.1039/D2SC04690C
Highlighted in Chemical Science’s Most popular 2023 inorganic chemistry articles
[85] Chemical Science
Multifaceted behavior of a doubly reduced arylborane in B–H-bond activation and hydroboration catalysis
S. Prey, C. Herok, F. Fantuzzi, M. Bolte, H.-W. Lerner, B. Engels, M. Wagner
Chem. Sci. 2023, 14, 849–860.. DOI: 10.1039/D2SC05518J
[84] Journal of Chemical Theory and Computation
Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films
L. Craciunescu, M. Asbach, S. Wirsing, S. Hammer, F. Unger, K. Broch, F. Schreiber, G. Witte, A. Dreuw, P. Tegeder, F. Fantuzzi, B. Engels
J. Chem. Theory Comput., 2023, 19, 9369–9387/ DOI:
[83] Chemical Communications
Dibenzoberylloles: antiaromatic s-block fluorene analogues
T. Tröster, F. Endres, M. Arrowsmith, L. Endres, F. Fantuzzi, H. Braunschweig
Chem. Commun. 2023, 59, 9199–9202. DOI: 10.1039/D3CC02736H
[82] Chemical Communications
Group IV heteroadamantanes: synthesis of Si6Sn4 and site-selective derivatization of Si6Ge4
B. Köstler, J. Gilmer, M. Bolte, A. Virovets, H.-W. Lerner, P. Albert, F. Fantuzzi, M. Wagner
Chem. Commun. 2023, 59, 2295–2298. DOI: 10.1039/D2CC06697A
[81] Chemical Communications
Dope it with germanium: selective access to functionalized Si5Ge heterocycles
B. Köstler, H. Bae, J. Gilmer, A. Virovets, H.-W. Lerner, P. Albert, F. Fantuzzi, M. Wagner
Chem. Commun. 2023, 59, 716–719. DOI: 10.1039/D2CC06060D
[80] Chemistry - A European Journal
Synthesis, Structural Characterization, and Bonding of Molecular Heavier Beryllium Chalcogenides
C. Czernetzki, T. Tröster, L. Endres, F. Endres, M. Arrowsmith, A. Gärtner, F. Fantuzzi, H. Braunschweig.
Chem. Eur J. 2023, 29, e202301418. DOI: 10.1002/chem.202203119
Highlighted in Special Collection: Chemistry of the p-Block Elements
[79] Chemistry - A European Journal
A Hydride-Substituted Homoleptic Silylborate: How Similar is it to its Diborane(6)-Dianion Isostere?
J. Gilmer, M. Bolte, A. Virovets, H.-W. Lerner, F. Fantuzzi, M. Wagner
Chem. Eur J. 2023, 29, e202203119. DOI: 10.1002/chem.202203119
[78] Journal of Computational Chemistry
Structure and bonding of proximity-enforced main-group dimers stabilized by a rigid naphthyridine diimine ligand
J. Weiser, J. Cui, R. D. Dewhurst, H. Braunschweig, B. Engels, F. Fantuzzi
J. Comput. Chem. 2023, 44, 456–467. DOI: 10.1002/jcc.26994
Highlighted in Special Issue: 75th Birthday of Gernot Frenking
Wiley Top Downloaded Article
[77] Physical Chemistry Chemical Physics
Gas-phase C60Hn+q (n = 0–4, q = 0,1) Fullerenes and Fulleranes: Spectroscopic Simulations Shed Light on Cosmic Molecular Structures
R. R. Oliveira, G. Molpeceres, R. Montserrat, F. Fantuzzi, A. B. Rocha, J. Kästner
Phys. Chem. Chem. Phys. 2023, 25, 25746–25760. DOI:
[76] Sensors & Diagnostics
A simple copper(II) dppy-based receptor for sensing of L-Cysteine and L-Histidine in aqueous acetonitrile medium
D. Das, A. Roy, S. Sutradhar, F. Fantuzzi, B. Nath Ghosh
Sens. Diagn. 2023, 2, 1649–1657. DOI:
2022
[75] Journal of the American Chemical Society
Highly Strained Arene-Fused 1,2-Diborete Biradicaloid
A. Gärtner, L. Meier, M. Arrowsmith, M. Dietz, I. Krummenacher, R. Bertermann, F. Fantuzzi, H. Braunschweig
J. Am. Chem. Soc. 2022, 144, 21363–21370. DOI: 10.1021/jacs.2c09971
[74] Angewandte Chemie
An Unsymmetrical, Cyclic Diborene Based on a Chelating CAAC Ligand and its Small-Molecule Activation and Rearrangement Chemistry
W. Lu, A. Jayaraman, F. Fantuzzi, R. D. Dewhurst, M. Härterich, M. Dietz, S. Hagspiel, I. Krummenacher, K. Hammond, J. Cui, H. Braunschweig​Angew. Chem. Int. Ed. 2022, 61, e202113947. DOI: 10.1002/anie.202113947
Angew. Chem. 2022, 134, e202113947. DOI: 10.1002/ange.202113947
Hot Paper
[73] Chemical Science
Stepwise reduction of a base-stabilised ferrocenyl aluminium(III) dihalide for the synthesis of structurally-diverse dialane species
D. Dhara, F. Fantuzzi, M. Härterich, R. D. Dewhurst, I. Krummenacher, M. Arrowsmith, C. Pranckevicius, H. Braunschweig​
Chem. Sci. 2022, 13, 9693–9700. DOI: 10.1039/D2SC02783F
[72] Chemical Science
Can a Wanzlick-like equilibrium exist between dicoordinate borylenes and diborenes?
F. Fantuzzi, Y. Jiao, R. D. Dewhurst, F. Weinhold, H. Braunschweig, B. Engels​
Chem. Sci. 2022, 13, 5118–5129. DOI: 10.1039/D1SC05988B
[71] The Journal of Physical Chemistry Letters
Accurate Polarization-Resolved Absorption Spectra of Organic Semiconductor Thin Films Using First-Principles Quantum-Chemical Methods: Pentacene as a Case Study
L. Craciunescu, S. Wirsing, S. Hammer, K. Broch, A. Dreuw, F. Fantuzzi, V. Sivaesan, P. Tegeder, B. Engels​
J. Phys. Chem. Lett. 2022, 13, 3726–3731. DOI: 10.1021/acs.jpclett.2c00573
[70] Chemical Communications
A rigid redox-active-ligand-supported bis(germylene) as a two-centre, six-electron donor
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
Chem. Commun. 2022, 58, 13357–13360. DOI: 10.1039/D2CC05325J
[69] Chemical Communications
Dihalo bismuth cations: unusual coordination properties and inverse solvent effects in Lewis acidity
J. Ramler, A. Stoy, T. Preitschopf, J. Kettner, I. Fischer, B. Roling, F. Fantuzzi, C. Lichtenberg​
Chem. Commun. 2022, 58, 9826–9829. DOI: 10.1039/D2CC04017D
[68] Chemical Communications
Azidoborolate anions and azidoborole adducts: isolable forms of an unstable borole azide
F. Lindl, F. Fantuzzi, L. Mailänder, C. Hörl, G. Belangér-Chabot, H. Braunschweig​
Chem. Commun. 2022, 58, 4735–4738. DOI: 10.1039/D2CC00543C
Special Issue: Boron Chemistry in the 21st Century: From Synthetic Curiosities to Functional Molecules
[67] Chemical Communications
Electrophilic activation of difunctional aminoboranes: B–N coupling versus intramolecular Cl/Me exchange
M. Maier, J. Klopf, C. Glasmacher, F. Fantuzzi, J. Bachmann, O. Ayhan, A. Koer, B. Engels, H. Helten​
Chem. Commun. 2022, 58, 4464–4467. DOI: 10.1039/D2CC00976E
Special Issue: Boron Chemistry in the 21st Century: From Synthetic Curiosities to Functional Molecules
[66] Chemistry - A European Journal
Modulation of the Naked-eye and Fluorescence Color of a Protonated Boron-doped Thiazolothiazole by Anion-dependent Hydrogen Bonding
S. Hagspiel, F. Fantuzzi, M. Arrowsmith, A. Gärtner, M. Fest, J. Weiser, B. Engels, H. Helten, H. Braunschweig​
Chem. Eur. J. 2022, 28, e202201398. DOI: 10.1002/chem.202201398
[65] Chemistry - A European Journal
Probing the Potential of Hitherto Unexplored Base-Stabilized Borylenes in Dinitrogen Binding
F. Fantuzzi, R. Moral, R. D. Dewhurst, H. Braunschweig, A. K. Phukan​
Chem. Eur J. 2022, 28, e202200832. DOI: 10.1002/chem.202104123
Hot Paper
Highlighted as Front Cover
Highlighted as Cover Profile
[64] Monthly Notices of the Royal Astronomical Society
Multiply charged naphthalene and its C10H8 isomers: bonding, spectroscopy, and implications in AGN environments
J. C. Santos, F. Fantuzzi, H. M. Quitián-Lara, Y. Martins-Franco, K. Menéndez-Delmestre, H. M. Boechat-Roberty, R. R. Oliveira​
Mon. Not. R. Astron. Soc. 2022, 512, 4669–4682. DOI: 10.1093/mnras/stac679a.
arXiv: 2203.04585
Highlighted in AstroPAH
[63] Dalton Transactions
1,2-Dialkynyldiboranes(4): B–B versus C≡C bond reactivity
F. Schorr, M. Arrowsmith, F. Fantuzzi, A. Rempel, H. Braunschweig​
Dalton Trans. 2022, 51, 6197–6203. DOI: 10.1039/D2DT00683A
Highlighted in Dalton Transactions HOT Articles
[62] European Journal of Organic Chemistry
Ruthenium(II)-Catalyzed C–H/N–H Alkyne Annulation of Nonsymmetric Imidazoles: Mechanistic Insights by Computation and Photophysical Properties
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​
Eur. J. Org. Chem. 2022, 28, e202200590. DOI: 10.1002/ejoc.202200590
Special Issue: Organic and Supramolecular Chemistry in Latin America
[61] Outreach Paper
AstroPAHs through the Lens of Computational Chemistry
F. Fantuzzi
AstroPAH, 2024, 93, 5–510. [pdf]