DFT Study of Aluminium complexes of bipyrrolidine derived Salan ligands for the hetero- selective polymerisation of rac-lactide

Article title:

Complexes of bipyrrolidine derived Salan ligands for the iso- and hetero- selective polymerisation of rac-lactide

Authors:

Matthew D. Jones,* Lauren Brady, Paul McKeown, Antoine Buchard, Pascal M. Schäfer, Lynne H. Thomas, Mary F. Mahon, Timothy J. Woodman and John P. Lowe

DFT study: Computed free enthalpies of the potential isomers of some Al(IV) meso-2,2’-bipyrrolidine-salan derived complexes

Protocol: rwb97XD/6-311+G(d) (Al,N,O)-6-31g(d) (C,H)/cpcm=toluene/T=353.1K

Content: Gaussian09 rev C.01 output files

Subjects:
Catalysis and surfaces
Chemical measurement
Chemical synthesis
Materials sciences

Cite this dataset as:
Buchard, A., 2015. DFT Study of Aluminium complexes of bipyrrolidine derived Salan ligands for the hetero- selective polymerisation of rac-lactide. Figshare. Available from: https://doi.org/10.6084/m9.figshare.1420458.

Export

[QR code for this page]

Creators

Contributors

Matthew Jones
Project Leader
University of Bath

Paul McKeown
Project Member
University of Bath

University of Bath
Rights Holder

Documentation

Data collection method:

DFT Protocol: rwb97XD/6-311+G(d) (Al,N,O)-6-31g(d) (C,H)/cpcm=toluene/T=353.1K 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: 20 May 2015
by: Figshare

Version: 1

DOI: https://doi.org/10.6084/m9.figshare.1420458

URL for this record: https://researchdata.bath.ac.uk/id/eprint/108

Related papers and books

Jones, M. D., Brady, L., McKeown, P., Buchard, A., Schäfer, P. M., Thomas, L. H., Mahon, M. F., Woodman, T. J., and Lowe, J. P., 2015. Metal influence on the iso- and hetero-selectivity of complexes of bipyrrolidine derived salan ligands for the polymerisation of rac-lactide. Chemical Science, 6(8), 5034-5039. Available from: https://doi.org/10.1039/c5sc01819f.

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