Preliminary DFT study of the isomers of a Zirconium complexe of bipyrrolidine derived Salan ligand


Buchard, A., 2014. Preliminary DFT study of the isomers of a Zirconium complexe of bipyrrolidine derived Salan ligand. figshare. https://doi.org/10.6084/m9.figshare.1189338.


Original data publication URL: http://dx.doi.org/10.6084/m9.figshare.1189338

Dataset abstract

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 the potential isomers of a Zr(IV) meso-2,2’-bipyrrolidine-salan derived complex Protocol: rPBE0/6-31G(d)-LANL2dz Content: Gaussian09 rev C.01 output files

Title: Preliminary DFT study of the isomers of a Zirconium complexe of bipyrrolidine derived Salan ligand
Subjects: Catalysis and surfaces > Catalysis and Applied Catalysis
Chemical measurement > Chemical Structure
Materials sciences > Biomaterials
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.6084/m9.figshare.1189338
URI: http://researchdata.bath.ac.uk/id/eprint/113
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