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
2023
[84] Chem. Sci. 2023, Accepted.
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: 10.1039/D3SC00555K
[83] 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
[82] 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
[81] 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
[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
2022
[76] 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
[75] 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
[74] 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
[73] 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
[72] 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
[71] 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
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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
2021
[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 (German Version): 10.1002/ange.202109545
[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 (German Version): 10.1002/ange.202111121
[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 (German version): 10.1002/ange.202108405
[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 (German version): 10.1002/ange.202106161
[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 (German version): 10.1002/ange.202103521
[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 (German version): 10.1002/ange.202102218
[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 (German Version): 10.1002/ange.202015508
[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 (German version): 10.1002/ange.202014557
[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 (German Version): 10.1002/ange.202014167
[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
[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
[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
[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
[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
[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
[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
[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)
[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
[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.
[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
[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
[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
[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
[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 (German version): 10.1002/ange.202008206
[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 (German version): 10.1002/ange.202006131
[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 (German version): 10.1002/ange.202003050
[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
[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
[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
[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
[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
[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)
[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
[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
[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
[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
2019
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
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 (German version): 10.1002/ange.201906671
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
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
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
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
arXiv: 1808.07626
2018
[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
[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
[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
2017
[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
[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
F. Fantuzzi, D. W. O. de Sousa, M. A. C. Nascimento
Special Issue: Understanding Chemistry and Biochemistry Using Computational Valence Bond Theory
[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
2016
[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
[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
2015
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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