title: Fully computational lead-development of fluoro-olefin polymerization catalysts.
abstract: Coordinative polymerization of fluorinated olefins is still a challenging task. We analyzed the catalytic properties of diimido chromium VI compounds computationally by density functional methods. It was found that reactivity predictions depend strongly on the density functional chosen for the computations. Therefore, DFT calculations were calibrated to high level wave function theory calculations. Then geometrical parameters, which can be tuned by a ligand, were scanned to elucidate their influence on the catalytic activity. Having arrived at an optimal parameter set, we randomly assembled chromium complexes from a fragments database and automatically checked for their activities. This led to the proposal of three exemplary catalyst candidates.
authors: Institut für Anorganische und Angewandte Chemie, Department Chemie, Universität Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg, Germany.
authors: Jan-Philipp
authors: JP
authors: Werner
authors: Peter
authors: P
authors: Burger
mesh_terms: D002384:Catalysis; D002857:Chromium / Q000737:chemistry; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D014753:Vinyl Compounds / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D014753:Vinyl Compounds; D002857:Chromium; C007384:1,1-difluoroethylene