Luis Filipe Veiros

The use of the modern computational methods of quantum  chemistry to study organic chemistry and transition metal organometallic chemistry.
Molecular orbital calculations are used to study molecular structure and reactivity problems. The geometric changes driven by electronic structure modifications on the molecules may be rationalized from the molecular orbital results. For example, in an organometallic complex, some ligands may adapt their coordination mode to the metal as a function of the total electron count on the coordination sphere. This can vary by means of a reduction or an oxidation of the molecule, or by ligand addition or elimination, in processes that take part in many relevant organometallic reactions, such as catalytic reactions. Computational chemistry studies have been used to provide an important contribution to the fully understanding of those problems.
Computational methods are also used to study mechanistic and reactivity problems, allowing the detailed analysis of very unstable species, such as intermediates or transition states, and providing information that cannot be obtained by experimental studies. The results provide a detailed picture of the reaction path and the corresponding energetic, and may be used to tailor improved reaction methods. 

Computational methods

The electronic structure is studied by means of ab initio and DFT molecular orbital calculations complemented with populational and orbital analysis that can provide usefull chemical interpretation to the quantitative 'crude' results of the calculations (geometries and energies).

Teaching Assignments (2012/2013):

• Chemistry I (Biological Eng. MSc,Chemical Eng. MSc, and Chemistry Degree).
• Computational Chemistry (Chemistry MSc).
• Organic Chemistry I (Biological Eng. MSc,Chemical Eng. MSc, and Chemistry Degree).
   

Selected Publications

"Mechanism for the Cyclotrimerization of Alkynes and Related Reactions Catalyzed by CpRuCl."; 

Karl Kirchner, Maria José Calhorda, Roland Schmid, Luís F. Veiros; 

    Journal of the American Chemical Society 2003, 125, 11721–11729.

"Zirconium bis(indenyl) sandwich complexes with an unprecedented indenyl coordination mode and their role in the reactivity of the parent bent metallocenes. A detailed DFT mechanistic study.";

Luís F. Veiros;

    Chemistry - A European Journal 2005, 11, 2505–2518.

“Fast and highly regioselective allylation of indole and pyrrole compounds by allyl alcohols using Ru-sulfonate catalysts.”
Alexey B. Zaitsev, Stefan Gruber, Pascal A. Plüss, Paul. S. Pregosin, Luis F. Veiros, Michael Wörle;
    Journal of the American Chemical Society 2008, 130, 11604-11605.
 

Recent Publications

“Dinuclear Cationic Zirconium Hydrides Stabilized by the N,N-Dibenzylcyclam Ancillary Ligand”
Rui F. Munhá, Joachim Ballmann, Luis F. Veiros, Brian O. Patrick, Michael D. Fryzuk, Ana M. Martins;
    Organometallics 2012, 31 (14), 4937–4940.

“Synthesis and structural characterization of novel cyclam-based zirconium complexes and their use in the controlled ROP of rac-lactide: access to cyclamfunctionalized polylactide materials”
Luis G. Alves, Frédéric Hild, Rui F. Munhá, Luis F. Veiros, Samuel Dagorne, Ana M. Martins;
    Dalton Transactions 2012, 41 (47), 14288–14298.

“Tandem RCM–Claisen Rearrangement–[2+2] Cycloaddition of O,O'-(But-2-en-1,4-diyl)-bridged Binaphthols”
Michael Abraham, Wolfgang Reischl, Karl A. Kirchner, Alexander Roller, Luis F. Veiros, Michael Widhalm;
    Molecules 2012, 17(12), 14531–14554.

Tuning structure and properties of Pd and Pt camphor derived complexes”
Ana S.D. Ferreira, M. Fernanda N.N. Carvalho, Adelino M. Galvão, Luís F. Veiros;
    Inorganica Chimica Acta 2013, 395, 169-175.

“Stereoselective Cyclopropanation through Catalytic Olefin Activation”
Xueliang Huang, Sebastian Klimczyk, Luís F. Veiros, Nuno Maulide;
    Chemical Science 2013, 4 (3), 1105–1110.

“NHC dirhodium(II) complexes as useful catalysts for allylic and benzylic oxidations”
Jaime A. S. Coelho, Alexandre F. Trindade, Riccardo Wanke, Bruno G. M. Rocha, Luis F. Veiros, Pedro M. P. Gois, Armando J. L. Pombeiro, Carlos A. M. Afonso;
    European Journal of Organic Chemistry 2013 (8), 1471–1478.

“N-Heterocyclic Carbene Catalyzed Addition of Aldehydes to Diazo Compounds: Stereoselective Synthesis of N-Acylhydrazones”
Fábio M. F. Santos, João N. Rosa, Vânia André, M. Teresa Duarte, Luís F. Veiros, Pedro M. P. Gois;
    Organic Letters 2013, 15 (7), 1760–1763.

“A novel V^IVO-pyrimidinone complex: synthesis, solution speciation and human serum protein binding”
Gisela Gonçalves, Isabel Tomaz, Isabel Correia, Luís F. Veiros, M. Margarida C.A. Castro, Fernando Avecilla, Lorena Palacio, Miguel Maestro, Tamás Kiss, Tamás Jakusch, M. Helena V. Garcia, João Costa Pessoa;
    Dalton Transactions accepted.

“Synthesis and Characterization of Hydridocarbonyl Molybdenum and Tungsten PNP Pincer Complexes”
Özgür Öztopcu, Christian Holzhacker, Michael Puchberger, Matthias Weil, Kurt Mereiter, Luis F. Veiros, Karl Kirchner;
    Organometallics accepted.

“Discovery of New Heterocycles with Activity against Human Neutrophile Elastase Based On A Boron Promoted One-Pot Assembly Reaction”
Francesco Montalbano, Pedro M. S. D. Cal, Marta A. B. R. Carvalho, Lídia M. Gonçalves, Susana D. Lucas, Rita C. Guedes, Luís F. Veiros, Rui Moreira, Pedro M. P. Gois;
    Organic & Biomolecular Chemistry accepted.