Portius, P. orcid.org/0000-0001-8133-8860, Davis, M., Campbell, R. orcid.org/0000-0001-7114-9863 et al. (4 more authors) (2013) Dinitrogen Release from Arylpentazole: A Picosecond Time-Resolved Infrared, Spectroelectrochemical, and DFT Computational Study. Journal of Physical Chemistry A, 117 (48). pp. 12759-12769. ISSN 1089-5639
Abstract
p-(Dimethylamino)phenyl pentazole, DMAP-N5 (DMAP = Me2N–C6H4), was characterized by picosecond transient infrared spectroscopy and infrared spectroelectrochemistry. Femtosecond laser excitation at 310 or 330 nm produces the DMAP-N5 (S1) excited state, part of which returns to the ground state (τ = 82 ± 4 ps), while DMAP-N and DMAP-N3 (S0) are generated as double and single N2-loss photoproducts with η ≈ 0.14. The lifetime of DMAP-N5 (S1) is temperature and solvent dependent. [DMAP-N3]+ is produced from DMAP-N5 in a quasireversible, one-electron oxidation process (E1/2 = +0.67 V). Control experiments with DMAP-N3 support the findings. DFT B3LYP/6-311G** calculations were used to identify DMAP-N5 (S1), DMAP-N3+, and DMAP-N in the infrared spectra. Both DMAP-N5 (S1) and [DMAP-N5]+ have a weakened N5 ring structure.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2013 American Chemical Society. This is an author produced version of a paper subsequently published in Journal of Physical Chemistry A. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 08 Dec 2016 14:52 |
Last Modified: | 20 Mar 2018 21:01 |
Published Version: | https://doi.org/10.1021/jp4077454 |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/jp4077454 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:109110 |