Luis Filipe Veiros
Departamento de Engenharia Química
Técnica de Lisboa
Av. Rovisco Pais
P - 1049-001 Lisboa
Telefone: (+351) 21 841 92 83 (ext.:
Fax: (+351) 21 846 44 55
The use of the modern computational methods
of quantum chemistry to study organic chemistry and transition metal
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
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).
"Mechanism for the Cyclotrimerization of Alkynes and Related Reactions Catalyzed
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.
“Dinuclear Cationic Zirconium Hydrides Stabilized by the N,N-Dibenzylcyclam
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),
“Tandem RCM–Claisen Rearrangement–[2+2] Cycloaddition of
Michael Abraham, Wolfgang Reischl, Karl A. Kirchner, Alexander Roller, Luis
F. Veiros, Michael Widhalm;
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.
Inorganica Chimica Acta 2013, 395, 169-175.
“Stereoselective Cyclopropanation through Catalytic Olefin Activation”
Xueliang Huang, Sebastian Klimczyk, Luís F. Veiros, Nuno Maulide;
2013, 4 (3), 1105–1110.
“NHC dirhodium(II) complexes as useful catalysts for allylic and benzylic
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.
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 VIVO-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;
“Synthesis and Characterization of Hydridocarbonyl Molybdenum and Tungsten PNP
Özgür Öztopcu, Christian Holzhacker, Michael Puchberger, Matthias Weil, Kurt
Mereiter, Luis F. Veiros, Karl Kirchner;
“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.