Maria José Calhorda

(Em Ciências até Janeiro de 2019)



Palavras Chave


Scientific Interests

Current scientific interests are centered around the theoretical study of the electronic structure, properties and reactivity of transition element derivatives in organometallic and inorganic molecules and solids, using ab initio and DFT methods, and including the study of reaction mechanisms (determination of transition states), interpretation of spectra (electronic, vibrational, ESR) and inorganic luminescence. Other areas of activity address the design, synthesis, and characterization of molecular solids based on organometallic molybdenum fragments, and the immobilization of molecules in porous solids (one- and two dimensional) in order to obtain efficient catalysts, as well as to develop metal based antitumor drugs. More recently, the range of complexes has been extended to spin crossover systems (iron and manganese) and the materials to nanoparticles, foams, ionic liquids.

Publicações selecionadas
  • Mechanistic Study of the Direct Intramolecular Allylic Amination Reaction Catalyzed by Palladium(II), F. J. S. Duarte, G. Poli, M. J. Calhorda, ACS Cat. 6, 2016, 1772–1784, DOI: 10.1021/acscatal.5b02091
  • Catalytic activity of Mo(II) complexes in homogeneous and heterogeneous conditions, M. V. Dias, M. S. Saraiva, P. Ferreira, M. J. Calhorda, Organometallics 34, 2015, 1465-1478, doi: 10.1021/om501068q
  • Photophysical properties of iminopyrrolyl boron complexes: a DFT interpretation, M. J. Calhorda, D. Suresh, P. T. Gomes, R. E. Di Paolo, A. L. Maçanita, Dalton Trans. 41, 2012, 13210 – 13217, DOI:10.1039/C2DT31104F.
  • A Mechanism for the Cyclotrimerization of Alkynes and Related Reactions Catalyzed by CpRuCl, K. Kirchner, M. J. Calhorda, R. Schmid, L. F. Veiros J. Am. Chem.Soc. 125, 11721-11729 (2003). DOI: 10.1021/ja035137e
  • Weak Hydrogen Bonds: Theoretical Studies, M. J. Calhorda, Chem. Commun. 801 (2000), DOI: 10.1039/A900221I

Ver todas as Publicações