Advanced optimisations of fac-mer and trans-meso isomers of Zr(3)(OiPr)2

Advanced optimisations of fac-mer and trans-meso isomers of Zr(3)(OiPr)2

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

Subjects:
Catalysis and surfaces
Chemical measurement
Chemical synthesis
Materials sciences

Cite this dataset as:
Buchard, A., 2014. Advanced optimisations of fac-mer and trans-meso isomers of Zr(3)(OiPr)2. figshare. https://doi.org/10.6084/m9.figshare.1190538.

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Contributors

Matthew J. Jones
Project Leader
Chemistry

Paul McKeown
Project Member
CSCT

University of Bath
Rights Holder

Documentation

Data collection method:

DFT Protocol: M06-2X /cc-pVTZ/ ECP28MDF/ SCRF=(cpcm,solvent= chloroform) Software: Gaussian09 rev C.01

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

DTC in Sustainable Chemical Technologies
EP/G03768X/1

Whorrod Research Fellowship

Publication details

Publication date: 6 October 2014
by: figshare

Version: 1

Original data publication URL: https://doi.org/10.6084/m9.figshare.1190538

DOI: https://doi.org/10.6084/m9.figshare.1190538

URL for this record: https://researchdata.bath.ac.uk/id/eprint/109

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http://opus.bath.ac.uk/42042

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Antoine Buchard

Departments:

Faculty of Science
Chemistry