TY - DATA T1 - Synthesis and Coordination Chemistry of Pentadienyl Ligands Derived from (1R)‑(−)-Myrtenal PY - 2015/12/17 AU - Ann Christin Fecker AU - Bogdan-Florin Crăciun AU - Matthias Freytag AU - Peter G. Jones AU - Marc D. Walter UR - https://acs.figshare.com/articles/dataset/Synthesis_and_Coordination_Chemistry_of_Pentadienyl_Ligands_Derived_from_1_i_R_i__Myrtenal/2036988 DO - 10.1021/om500513m.s005 L4 - https://ndownloader.figshare.com/files/3608295 KW - Density KW - computation KW - Pentadienyl Ligands Derived KW - chiral pentadienes KW - methylnopadiene KW - Synthesi KW - tBuNC adducts KW - Schlosser base KW - coordination chemistry KW - PMe 3 KW - series KW - metal coordinates KW - trozircene KW - Deprotonation KW - pentadienide KW - metal coordination KW - conformation KW - Pdl KW - methylphenylnopadiene KW - pentadienyl systems KW - Wittig reactions KW - Coordination Chemistry KW - sterically KW - DFT KW - potassium KW - face selectivity KW - dimethylnopadiene KW - 7H KW - complex KW - NMR spectroscopy KW - material KW - diffraction N2 - With the natural product (1R)-(−)-myrtenal as the starting material, a series of chiral pentadienes (Pdl*) such as dimethylnopadiene (2a), methylphenylnopadiene (2b), and methylnopadiene (2c) have been prepared by Wittig reactions. Deprotonation with the Schlosser base gives the corresponding potassium pentadienides 3a-K–3c-K, whose structures were investigated by NMR spectroscopy and X-ray diffraction studies. In all cases a “U” conformation was observed. Furthermore, the coordination chemistry and electronic properties of these new pentadienyl systems were explored in several half-open trozircene complexes [(η7-C7H7)­Zr­(η5-Pdl*)] and their PMe3 and tBuNC adducts. Density functional theory (DFT) computations are consistent with the experimentally observed face selectivity upon metal coordination: namely, that the metal coordinates exclusively from the sterically less encumbered side. ER -