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
[104] Eur. J. Inorg. Chem. 2024, Accepted.
Single-Electron Oxidation, Chloride Abstraction, and Hydride-Induced Decomposition of a Dichloro-Bis(Germylene)
Category A
Electronic Structure and Reactivity of Main-Group and Organometallic Systems
Y. He, J. Weiser; C. P. Souza; M. Dietz; I. Krummenacher; R. D. Dewhurst; H. Braunschweig, F. Fantuzzi, J. Cui
DOI: 10.1002/ejic.202400422
[103] Chem. Asian J. 2024, Accepted.
SuFEx-Functionalized Quinones via Ruthenium-Catalyzed C–H Alkenylation: A Potential Building Block for Bioactivity Valorization
Category A
Electronic Structure and Reactivity of Main-Group and Organometallic Systems
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.
DOI: 10.1002/asia.202400757
[102] 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:
[101] 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:
[100] 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:
[99] 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:
[98] 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:
[97] 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:
[96] 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:
[95] 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:
[94] 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:
[93] 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:
[92] 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:
[91] Mon. Not. R. Astr. Soc. 2024, 533, 826–840.
A systematic IR and VUV spectroscopic investigation of ion, electron, and thermally processed ethanolamine ice
Category C
Molecular Astrochemistry: Structure and Spectroscopy
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
DOI: 10.1093/mnras/stae1860
[90] Mon. Not. R. 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
[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:
[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 (German Version): 10.1002/ange.202213284
[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
[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:
[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
[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:
[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
[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
[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:
[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
[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
[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
[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
[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:
[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
[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
[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 (German version): 10.1002/ange.202113947
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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
arXiv: 2203.04585