Data for "The Impact of the Alkyne Substitution Pattern and Metallation on the Photo-isomerization of Azobenzene-based Platinum(II) Di-ynes and Poly-ynes"

Data for "The Impact of the Alkyne Substitution Pattern and Metallation on the Photo-isomerization of Azobenzene-based Platinum(II) Di-ynes and Poly-ynes"

Data from the computational modelling described in the article "The Impact of the Alkyne Substitution Pattern and Metallation on the Photo-isomerization of Azobenzene-based Platinum(II) Di-ynes and Poly-ynes". Includes optimised molecular structures, vibrational frequencies, electronic excitation level, simulated infrared (IR) and absorption spectra, and assignments of the electronic transitions.

Subjects:
Chemical measurement
Chemical synthesis
Materials sciences
Tools, technologies and methods

Cite this dataset as:
Al-Balushi, R., Skelton, J., 2016. Data for "The Impact of the Alkyne Substitution Pattern and Metallation on the Photo-isomerization of Azobenzene-based Platinum(II) Di-ynes and Poly-ynes". University of Bath. https://doi.org/10.15125/BATH-00287.

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Data

cis-1b.tar.gz
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cis-2b.tar.gz
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cis-M1.tar.gz
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cis-M2.tar.gz
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trans-1b.tar.gz
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trans-2b.tar.gz
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trans-M1.tar.gz
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trans-M2.tar.gz
application/x-gzip (310kB)
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Creators

Rayya A. Al-Balushi
Sultan Qaboos University

Jonathan Skelton
University of Bath

Contributors

Ashanul Haque
Project Member
Sultan Qaboos University

Jayapal Maharaja
Project Member
Sultan Qaboos University

Mohammed K Al-Suti
Project Member
Sultan Qaboos University

John Husband
Project Member
Sultan Qaboos University

Muhammed S. Khan
Project Leader
Sultan Qaboos University

Kieran Molloy
Project Member
University of Bath

Paul Raithby
Project Leader
University of Bath

University of Bath
Rights Holder

Documentation

Documentation Files

README.rtf
text/rtf (71kB)

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

Publication details

Publication date: 2016
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00287

URL for this record: https://researchdata.bath.ac.uk/id/eprint/287

Related articles

Al-Balushi, R. A., Haque, A., Jayapal, M., Al-Suti, M. K., Husband, J., Khan, M. S., Skelton, J. M., Molloy, K. C. and Raithby, P. R., 2016. Impact of the Alkyne Substitution Pattern and Metalation on the Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes. Inorganic Chemistry, 55(21), pp.10955-10967. Available from: https://doi.org/10.1021/acs.inorgchem.6b01509.

Contact information

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

Contact person: Rayya A. Al-Balushi

Departments:

Faculty of Science
Chemistry