Data to accompany the article "Anion···π interactions and metastability: structural transformations in a silver-pyrazine network"

Data to accompany the article "Anion···π interactions and metastability: structural transformations in a silver-pyrazine network"

This dataset contains data from the computational modelling studies performed in the above article, viz. the optimised structures of the three compounds examined and their calculated dielectric properties.

Keywords:
Metal-Organic Frameworks, Anion-Pi Interactions, Metastability, Single-Crystal-To-Single-Crystal Phase Transformations, Computational Modelling

Cite this dataset as:
Skelton, J., 2017. Data to accompany the article "Anion···π interactions and metastability: structural transformations in a silver-pyrazine network". University of Bath. https://doi.org/10.15125/BATH-00364.

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Data

Compound-1.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

Compound-2.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

Compound-3.tar.gz
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Creative Commons: Attribution 4.0

Creators

Contributors

William Gee
Project Leader
University of Bath

Karen Robertson
Project Member
University of Bath

University of Bath
Rights Holder

Documentation

Documentation Files

README.rtf
text/rtf (288kB)
Creative Commons: Attribution 4.0

Funders

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

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
EP/K004956/1

Partnership for Advanced Computing in Europe AISBL (PRACE)
https://doi.org/10.13039/501100001943

IsoSwitch
13DECI0317/IsoSwitch

Publication details

Publication date: 2017
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00364

URL for this record: https://researchdata.bath.ac.uk/id/eprint/364

Related articles

Gee, W. J. and Robertson, K. and Skelton, J. M., 2017. Anion···π Interactions and Metastability: Structural Transformations in a Silver-Pyrazine Network. European Journal of Inorganic Chemistry, 2017(19), pp.2628-2636. Available from: https://doi.org/10.1002/ejic.201700505.

Contact information

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

Contact person: Jonathan Skelton

Departments:

Faculty of Science
Chemistry