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Discovering Molecular Structure, Bonding, and Reactivity using
Computational Quantum Chemistry


A. Electronic Structure and Bonding Situation of Molecules


A.1 - Structure and Bonding of Molecules Featuring s- and p-Block Elements

Selected Publications

1. F. Fantuzzi, W. Wolff, H. M. Quitián-Lara, H. M. Boechat-Roberty, G. Hilgers, B. Rudek, M. A. C. Nascimento. Unexpected Reversal of Stability in Strained Systems Containing One-Electron Bonds. Phys. Chem. Chem. Phys. 2019, 21, 24984−24992 (2019 HOT PCCP Article).

2. F. Fantuzzi, B. Rudek, W. Wolff, M. A. C. Nascimento. Doubly and Triply Charged Species Formed from Chlorobenzene Reveal Unusual C-Cl Multiple Bonding. J. Am. Chem. Soc. 2018, 140, 4288−4292.

A.2 - Structure and Bonding of Main-Group Biradicals and Biradicaloids

Selected Publications

1. 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. cAAC‐Stabilized 9,10‐diboraanthracenes – acenes with open‐shell singlet biradical ground states. Angew. Chem. Int. Ed. 2020, Accepted (VIP Paper). 

2. 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. Lewis-Base Stabilization of the Parent Al(I) Hydride under Ambient Conditions. J. Am. Chem. Soc. 2019, 141, 16954−16960.

A.3 - Structure and Bonding of Transition-Metal Organometallic Compounds

Selected Publications

1. A. Rempel, S. K. Mellerup. F. Fantuzzi, A. Herzog, A. Deißenberger, R. Bertermann, B. Engels, H. Braunschweig. Functionalization of N2 via Formal 1,3-Haloboration of a Tungsten(0) σ-Dinitrogen Complex. Chem. Eur. J. 2020, Accepted. 

2. C. Pranckevicius, C. Herok, F. Fantuzzi, B. Engels, H. Braunschweig. Bond‐Strengthening Backdonation in Aminoborylene‐Stabilized Aminoborylenes: At the Intersection of Borylenes and Diborenes. Angew. Chem. Int. Ed. 2019, 58, 12893−12897 (Hot Paper).

A.4 - Interference Energy Analysis and the Nature of the Chemical Bond

Selected Publications

1. F. Fantuzzi, T. M. Cardozo, M. A. C. Nascimento. Nature of the Chemical Bond and Origin of the Inverted Dipole Moment in Boron Fluoride: A Generalized Valence Bond Approach. J. Phys. Chem. A 2015, 119, 5335−5343.

2. F. Fantuzzi, M. A. C. Nascimento. Description of Polar Chemical Bonds from the Quantum Mechanical Interference Perspective. J. Chem. Theory Comput. 2014, 10, 2322−2332.

B. Reaction Mechanisms of Main-Group and Organometallic Compounds


B.1 - Reactivity of Metal-Boron Complexes

Selected Publications

1. M. Heß, T. E. Stennett, F. Fantuzzi, R. Bertermann, M. Schock, M. Schäfer, T. Thiess, H. Braunschweig. Diverse Ring-Opening Reactions of Rhodium η4-Azaborete Complexes. Chem. Sci. 2020, Accepted.

2. A. Herrmann†, F. Fantuzzi†, M. Arrowsmith, T. Zorn, I. Krummenacher, B. Ritschel, K. Radacki, B. Engels, H. Braunschweig (†: contributed equally). Oxidation, Coordination and Nickel-Mediated Deconstruction of a Highly Electron-Rich Diboron Analogue of 1,3,5-Hexatriene. Angew. Chem. Int. Ed. 2020, Accepted.

B.2. Reactivity of Molecules Featuring s- and p-Block Elements


Selected Publications

1. T. Thiess, G. Bélanger-Chabot†, F. Fantuzzi†, M. Michel, M. Ernst, B. Engels, H. Braunschweig (†: contributted equally). Diborane(4) Azides: Surprisingly Stable Sources of Transient Iminoboranes. Angew. Chem. Int. Ed. 2020, Accepted.


B.3 - CH/NH Functionalization with Ru and Rh Catalysts

Selected Publications

1. 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. Ruthenium(II)-Catalyzed Double Annulation of Quinones: Step-Economical Access to Valuable Bioactive Compounds. Chem. Eur. J. 2020, Accepted (Hot Topic: C-H Activation).

C. Astrochemical Molecules: Structure and Spectroscopy


C.1 - Structure and Bonding of Molecular Ions of Astrophysical Interest

Selected Publications

1. H. B. A. Cerqueira†, J. C. Santos†, F. Fantuzzi, F. A. Ribeiro, M. L. M. Rocco, R. R. Oliveira*, A. B. Rocha   (†: contributed equally). Structure, Stability and Spectroscopic Properties of Small Acetonitrile Cation Clusters. J. Phys. Chem. A 2020, Accepted.

2. T. Monfredini, F. Fantuzzi, M. A. C. Nascimento, W. Wolff, H. M. Boechat-Roberty. Single and Double Photoionization and Photodissociation of Toluene by Soft X-rays in a Circumstellar Environment. Astrophys. J. 2016, 821, 4.

C.2 - Interstellar Polycyclic Aromatic Hydrocarbons 

Selected Publications

1. 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. Destruction and multiple ionization of PAHs by X-rays in circumnuclear regions of AGNs. Mon. Not. R. Astron. Soc. 2019, 488, 451−469.

2. H. M. Quitián-Lara, F. Fantuzzi, M. A. C. Nascimento, W. Wolff, H. M. Boechat-Roberty. Hydrogenated Benzene in Circumstellar Environments: Insights into the Photostability of Super-hydrogenated PAHs. Astrophys. J. 2018, 854, 61.

D. From Molecules and Clusters to Materials Chemistry


D.1 - Novel s- and p-Block Allotropes from Computational Design

Selected Publications

1. F. Fantuzzi, R. R. Oliveira, A. Henkes, J. Rubayo-Soneira, M. A. C. Nascimento. Mechanistic Insights into the Formation of Lithium Fluoride Nanotubes. Chem. Eur. J. 2019, 25, 5269−5279.

D.2 - Molecular Design of Boron-Containing Polymers and Materials 

Selected Publications

1. F. Fantuzzi, C. B. Coutinho, R. R. Oliveira, M. A. C. Nascimento. Diboryne Nanostructures Stabilized by Multitopic N-Heterocyclic Carbenes: A Computational Study. Inorg. Chem. 2018,  57, 3931−3940.

2. F. Fantuzzi, M. A. C. Nascimento. Prediction of Boron-Boron Triple-Bond Polymers Stabilized by Janus-Type bis(N-Heterocyclic) Carbenes. Chem. Eur. J. 2015, 21, 7814−7819.