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". Bath: University of Bath Research Data Archive. Available from: 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
application/x-gzip (305kB)
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cis-M2.tar.gz
application/x-gzip (306kB)
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trans-1b.tar.gz
application/x-gzip (377kB)
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trans-2b.tar.gz
application/x-gzip (374kB)
Creative Commons: Attribution 4.0

trans-M1.tar.gz
application/x-gzip (249kB)
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trans-M2.tar.gz
application/x-gzip (310kB)
Creative Commons: Attribution 4.0

Creators

Rayya A. Al-Balushi
Sultan Qaboos University

Contributors

Ashanul Haque
Project Member
Sultan Qaboos University

Maharaja Jayapal
Project Member
Sultan Qaboos University

Mohammed K Al-Suti
Project Member
Sultan Qaboos University

John Husband
Project Member
Sultan Qaboos University

Muhammad 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

Methodology link:

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), 10955-10967. Available from: https://doi.org/10.1021/acs.inorgchem.6b01509.

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 papers and books

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), 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