dc.contributor |
Háskóli Íslands |
dc.contributor |
University of Iceland |
dc.contributor.author |
Ómarsson, Benedikt |
dc.contributor.author |
Bjornsson, Ragnar |
dc.contributor.author |
Ingólfsson, Oddur |
dc.date.accessioned |
2018-01-10T11:38:54Z |
dc.date.available |
2018-01-10T11:38:54Z |
dc.date.issued |
2017-07-21 |
dc.identifier.citation |
Ómarsson, B., Bjornsson, R., & Ingólfsson, O. (2017). Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study. The Journal of Physical Chemistry A, 121(30), 5580-5585. doi:10.1021/acs.jpca.7b05010 |
dc.identifier.issn |
1089-5639 |
dc.identifier.issn |
1520-5215 (eISSN) |
dc.identifier.uri |
https://hdl.handle.net/20.500.11815/518 |
dc.description.abstract |
Here we present a combined experimental and theoretical study on the fragmentation of o- and p-tetrafluorohydroquinone upon low energy electron attachment. Despite an identical ring-skeleton and identical functional groups in these constitutional isomers, they show distinctly different fragmentation patterns, a phenomenon that cannot be explained by distinct resonances or different thermochemistry. Using high-level quantum chemical calculations with the computationally affordable domain localized pair natural orbital approach, DLPNO–CCSD(T), we are able to provide a complete and accurate description of the respective reaction dynamics, revealing proton shuttling and transition states for competing channels as the explanation for the different behavior of these isomers. The results represent a “schoolbook example” of how the combination of experiment and modern high-level theory may today provide a thorough understanding of complex reaction dynamics by computationally affordable means. |
dc.description.sponsorship |
(This work was supported by the Icelandic Center of Research (RANNIS) Grant No. 13049305
and 141218051 and the University of Iceland Research Fund. |
dc.format.extent |
5580-5585 |
dc.language.iso |
en |
dc.publisher |
American Chemical Society (ACS) |
dc.relation.ispartofseries |
The Journal of Physical Chemistry A;121(30) |
dc.rights |
info:eu-repo/semantics/openAccess |
dc.subject |
Efnafræði |
dc.subject |
Efnasambönd |
dc.subject |
Rafeindir |
dc.title |
Proton Shuttling and Reaction Paths in Dissociative Electron Attachment to o- and p-Tetrafluorohydroquinone, an Experimental and Theoretical Study |
dc.type |
info:eu-repo/semantics/article |
dcterms.license |
Copyright © 2017 American Chemical Society |
dc.description.version |
Peer Reviewed |
dc.identifier.journal |
The Journal of Physical Chemistry A |
dc.identifier.doi |
10.1021/acs.jpca.7b05010 |
dc.relation.url |
http://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b05010 |
dc.contributor.department |
Raunvísindastofnun (HÍ) |
dc.contributor.department |
Science Institute (UI) |
dc.contributor.department |
Raunvísindadeild (HÍ) |
dc.contributor.department |
Faculty of Physical Sciences (UI) |
dc.contributor.school |
Verkfræði- og náttúruvísindasvið (HÍ) |
dc.contributor.school |
School of Engineering and Natural Sciences (UI) |