Advanced optimisations of fac-mer and trans-meso isomers of Zr(3)(OiPr)2
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Article title: Zirconium complexes of bipyrrolidine derived Salan ligands for the isoselective polymerisation of rac-lactide Authors: Matthew D. Jones,* Stuart L. Hancock, Paul McKeown, Pascal M. Schäfer, Antoine Buchard, Lynne H. Thomas, Mary F. Mahon,* and John P. Lowe DFT study: Computed free enthalpies of some potential isomers of a Zr(IV) meso-2,2’-bipyrrolidine-salan derived complex Protocol: M06-2X /cc-pVTZ/ ECP28MDF/ SCRF=(cpcm,solvent= chloroform) Content: Gaussian09 rev C.01 output files
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2014-10-06
