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dc.contributor.author
Bot, Marek
dc.contributor.author
Gorbachev, Vladimir
dc.contributor.author
Tsybizova, Alexandra
dc.contributor.author
Chen, Peter
dc.date.accessioned
2020-10-19T06:39:01Z
dc.date.available
2020-10-18T10:48:56Z
dc.date.available
2020-10-19T06:39:01Z
dc.date.issued
2020
dc.identifier.issn
1089-5639
dc.identifier.issn
1520-5215
dc.identifier.other
10.1021/acs.jpca.0c05712
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/446459
dc.identifier.doi
10.3929/ethz-b-000446459
dc.description.abstract
Accurate bond dissociation energies for large molecules are difficult to obtain by either experimental or computational methods. The former methods are hampered by a range of physical and practical limitations in gas-phase measurement techniques, while the latter require incorporation of multiple approximations whose impact on accuracy may not always be clear. When internal benchmarks are not available, one hopes that experiment and theory can mutually support each other. A recent report found, however, a large discrepancy between gas-phase bond dissociation energies, measured mass spectrometrically, and the corresponding quantities computed using density functional theory (DFT)-D3 and DLPNO-CCSD(T) methods. With the widespread application of these computational methods to large molecular systems, the discrepancy needs to be resolved. We report a series of experimental studies that validate the mass spectrometric methods from small to large ions and find that bond dissociation energies extracted from threshold collision-induced dissociation experiments on large ions do indeed behave correctly. The implications for the computational studies are discussed.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
American Chemical Society
en_US
dc.rights.uri
http://rightsstatements.org/page/InC-NC/1.0/
dc.title
Bond Dissociation Energies in the Gas Phase for Large Molecular Ions by Threshold Collision-Induced Dissociation Experiments: Stretching the Limits
en_US
dc.type
Journal Article
dc.rights.license
In Copyright - Non-Commercial Use Permitted
dc.date.published
2020-09-21
ethz.journal.title
The Journal of Physical Chemistry A
ethz.journal.abbreviated
J. phys. chem., A
ethz.size
20 p.
en_US
ethz.version.deposit
submittedVersion
en_US
ethz.identifier.scopus
ethz.publication.place
Washington, DC
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
::ETH Zürich::00002 - ETH Zürich
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02514 - Laboratorium für Organische Chemie / Laboratory of Organic Chemistry::03425 - Chen, Peter / Chen, Peter
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02514 - Laboratorium für Organische Chemie / Laboratory of Organic Chemistry::03425 - Chen, Peter / Chen, Peter
ethz.date.deposited
2020-10-18T10:49:09Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.exportRequired
true
ethz.COinS
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