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

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

Subjects:

Catalysis and surfaces

Catalysis and Applied Catalysis

Chemical measurement

Chemical Structure

Materials sciences

Biomaterials

Cite this dataset as:
Buchard, A., 2014. Preliminary DFT study of the isomers of a Zirconium complexe of bipyrrolidine derived Salan ligand. Figshare. Available from: https://doi.org/10.6084/m9.figshare.1189338.

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Creators

Antoine Buchard
University of Bath

0000-0003-3417-5194

Contributors

Matthew Jones
Project Leader
University of Bath

0000-0001-5991-5617

Paul McKeown
Project Member
University of Bath

University of Bath
Rights Holder

Documentation

Data collection method:

DFT Protocol: rPBE0/6-31G(d)-LANL2dz Software: Gaussian09 rev C.01

Funders

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

Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1

University of Bath
https://doi.org/10.13039/501100000835

Whorrod Research Fellowship

Publication details

Publication date: 6 October 2014
by: Figshare

Version: 1

DOI: https://doi.org/10.6084/m9.figshare.1189338

URL for this record: https://researchdata.bath.ac.uk/id/eprint/113

Related papers and books

Jones, M. D., Hancock, S. L., McKeown, P., Schäfer, P. M., Buchard, A., Thomas, L. H., Mahon, M. F., and Lowe, J. P., 2014. Zirconium complexes of bipyrrolidine derived salan ligands for the isoselective polymerisation of rac-lactide. Chem. Commun., 50(100), 15967-15970. Available from: https://doi.org/10.1039/c4cc07871c.

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