Response properties for valence bond wavefunctions: theory and applications to transition metal complexes.


The study of transition metals using ab initio techniques is proposed in order to find relationships between the (electronic) structure, the molecular properties and the chemical reactivity. The chemical reactivity of the transition metal complexes will be studied by calculating their potential energy surfaces, and the location of the minima and saddle points, thus a detailed study of the different possible reaction pathways will be performed. The stationary points obtained will be subjected to a detailed analysis of their electronic structure and molecular properties. The use of valence bond theory for this analysis will offer new insights in the bonding of these complexes. The development of a new response property code for valence bond wavefunctions allows the establishment of the still unknown relation between the molecular properties and the bonding situation in the complex.
The combined study of reaction mechanisms, potential energy surfaces, chemical bonding in terms of valence bond structures, and molecular properties will reveal new fundamental knowledge about transition metal complexes, which can be used in understanding their chemistry. This will for example help in the improvement of existing and the design of new catalysts, based on transition metals.


Scientific article

  • E. Steiner, P.W. Fowler, R.W.A. Havenith, L.W. Jenneskens: Current density, chemical shifts and aromaticity Magnetic Resonance in Chemistry pp. S68 - S78
  • J.H. van Lenthe, P.W. Fowler, R.W.A. Havenith, A Soncini, C. Domene, A. Rassat, L.W. Jenneskens, J.J. Engelberts: A unified Orbital model of delocalised and localised currents in monocycles, from annulenes to azabora-heterocycles Chem. Eur. J. pp. 1257 - 1266
  • H. J. J. van Dam, R.W.A. Havenith, J. Kendrick, J.H. van Lenthe, J. M. H. Thomas, M. F. Guest, I. J. Bush, P. Sherwood: The GAMESS-UK electronic structure package: algorithms, developments and applications Mol. Phys. pp. 719 - 747
  • V.E.M. Kaats-Richters, L.W. Jenneskens, W. Seinen, M.J. Otero-Lobato, R.W.A. Havenith: Di-epoxides of the three isomeric dicyclopenta-fused pyrens: ultimate mutagenic active agents Mutation Research pp. 39 - 50
  • L.W. Jenneskens, V.E.M. Kaats-Richters, C. Koper, E.J. Vlietstra, R.W.A. Havenith, W. Seinen, M. J. Otero-Lobato: CP-arene oxides: the ultimate, active mutagenic forms of cyclopenta-fused polycyclic aromatic hydrocarbons (CP-PAHs) Mutation Research pp. 115 - 132
  • R.W.A. Havenith(2005): Coupled valence bond theory Chem. Phys. Lett. pp. 1 - 5
  • G.P.M. van Klink, P. A. Chase, M. Gagliardo, M. Lutz, R.W.A. Havenith, F. Hartl, A. L. Spek, G. van Koten(2005): A Ruthenium(II) complex stabilized by a highly fluorinated PCP pincer ligand Organometallics pp. 4553 - 4557
  • J.H. van Lenthe, R.W.A. Havenith, L.W. Jenneskens(2005): An ab Initio Valence Bond Study on Cyclopenta-Fused Naphthalenes and Fluoranthenes J. Org. Chem. pp. 4484 - 4489
  • P.W. Fowler, J.H. van Lenthe, L.W. Jenneskens, J.J. Engelberts, R.W.A. Havenith(2005): The electronic structure of inorganic benzenes: valence bond and ing-current descriptions Inorganic chemistry pp. 5266 - 5272
  • Z. G. Fthenakis, P.W. Fowler, M. Menon, R.W.A. Havenith(2005): Study of the Si fullerene cage isomers Journal of Physics: Conference series pp. 117 - 120
  • P.W. Fowler, P. Geerlings, F. De Proft(2005): sigma-Aromaticity in H3(+) and Li3(+): Insights from ring-current maps Chem. Phys. Lett. pp. 391 - 396
  • R.W.A. Havenith, P.W. Fowler(2006): Cyclic O4(2+): metastable and aromatic Mol. Phys. pp. 3161 - 3165
  • R.W.A. Havenith(2006): Electric and magnetic properties computed for valence bond structures: Is there a link between Pauling resonance energy and ring current? J. Org. Chem. pp. 3559 - 3563
  • C.A. van Walree, L.W. Jenneskens, J.H. van Lenthe, R.W.A. Havenith(2006): Orbital interactions expressed in resonance structures: An approach to compute stabilisation of cyclobutanediyl diradicals J. Mol. Struct. (Theochem) pp. 43 - 50
  • P. Fowler, R.W.A. Havenith(2006): The origin of the ring current in the all-metal aromatic, Al4(2-) Phys. Chem. Chem. Phys. pp. 3383 - 3386
  • P.W. Fowler, L.W. Jenneskens, R.W.A. Havenith(2006): Persistence of paratropic ring currents in nonplanar, tub-shaped geometries of 1,3,5,7-cyclooctatetraene Org. Lett. pp. 1255 - 1258
  • R.W.A. Havenith, P.W. Fowler, M. Otter, E. Steiner, L.W. Jenneskens, C.A. van Walree(2006): 1H and 13C NMR assignments of the three dicyclopenta-fused pyrene congeners Tetrahedron pp. 5510 - 5518
  • G. Rodriguez, H.J. van Dam, M.H. Lutz, R.W.A. Havenith, P. Coppo, G. van Koten, M. Gagliardo, F. Hartl, A.L. Spek, G.P.M. van Klink, L. de Cola(2006): A novel heteroditopic terpyridine-pincer ligand as building block for mono- and heterometallic Pd(II) and Ru(II) complexes Inorg. Chem. pp. 2143 - 2155
  • M. Gagliardo, R.W.A. Havenith, G.P.M. van Klink, G. van Koten(2006): (P-Bis(pentafluorophenyl) substituted) PCP-pincer Ru(II) complexes: A theoretical study of the molecular structure and electronic properties J. Organomet. Chem. pp. 4411 - 4418
  • A. Dobrowolski, B.R. Gray, R.W.A. Havenith, L.W. Jenneskens, P. Fowler, M.K. Cyranski, T.M. Krygowski(2007): The phenalenyl motif: a magnetic chameleon Chem. Eur. J. pp. 2201 - 2207
  • L.W. Jenneskens, J.J. Engelberts, J.H. van Lenthe, R.W.A. Havenith(2007): On the interpretation of valence bond wavefunctions Faraday Discuss. pp. 299 - 308


Project number


Main applicant

Dr. R.W.A. Havenith

Affiliated with

Rijksuniversiteit Groningen, Faculty of Science and Engineering (FSE), Zernike Institute for Advanced Materials

Team members

Dr. R.W.A. Havenith


01/01/2004 to 12/06/2007