Show simple item record

dc.contributor.author
Paenurk, Eno
dc.contributor.author
Feusi, Stefan
dc.contributor.author
Gershoni-Poranne, Renana
dc.date.accessioned
2021-01-12T10:21:53Z
dc.date.available
2021-01-11T13:16:42Z
dc.date.available
2021-01-12T10:21:53Z
dc.date.issued
2021
dc.identifier.issn
0021-9606
dc.identifier.issn
1089-7690
dc.identifier.other
10.1063/5.0038292
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/461276
dc.identifier.doi
10.3929/ethz-b-000461276
dc.description.abstract
We report on the construction and application of a new bond-current additivity scheme for polybenzenoid hydrocarbons. The method is based on identification of the smaller substructures contained in the system, up to tricyclic subunits. Thus, it enables the prediction of any cata-condensed unbranched polybenzenoid hydrocarbon, using a library consisting of only four building blocks. The predicted bond-currents can then be used to generate Nucleus Independent Chemical Shift (NICS) values, the results of which validate previous observations of additivity with NICS-XY-Scans. The limitations of the method are probed, leading to clearly delineated and apparently constant error boundaries, which are independent of the molecular size. It is shown that there is a relationship between the accuracy of the predictions and the molecular structure and specific motifs that are especially challenging are identified. The results of the additivity method, combined with the transparent description of its strengths and weaknesses, ensure that this method can be used with well-defined reliability for characterization of polybenzenoid hydrocarbons. The resource-efficient and rapid nature of the method makes it a promising tool for screening and molecular design.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
AIP Publishing
en_US
dc.rights.uri
http://rightsstatements.org/page/InC-NC/1.0/
dc.subject
bond-currents
en_US
dc.subject
Polycyclic Aromatic Hydrocarbons
en_US
dc.subject
additivity
en_US
dc.subject
Magnetic properties
en_US
dc.title
Predicting Bond-Currents in Polybenzenoid Hydrocarbons with an Additivity Scheme
en_US
dc.type
Journal Article
dc.rights.license
In Copyright - Non-Commercial Use Permitted
dc.date.published
2021-01-11
ethz.journal.title
The Journal of Chemical Physics
ethz.journal.volume
154
en_US
ethz.journal.issue
2
en_US
ethz.journal.abbreviated
J. Chem. Phys.
ethz.pages.start
024110
en_US
ethz.size
17 p.; 36 p. accepted version
en_US
ethz.version.deposit
acceptedVersion
en_US
ethz.code.ddc
DDC - DDC::5 - Science::540 - Chemistry
en_US
ethz.code.jel
::JEL - JEL::C - Mathematical and Quantitative Methods
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Melville, NY
en_US
ethz.publication.status
published
en_US
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
en_US
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
2021-01-11T13:16:49Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2021-01-12T10:22:03Z
ethz.rosetta.lastUpdated
2022-03-29T04:47:49Z
ethz.rosetta.versionExported
true
ethz.COinS
ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.atitle=Predicting%20Bond-Currents%20in%20Polybenzenoid%20Hydrocarbons%20with%20an%20Additivity%20Scheme&rft.jtitle=The%20Journal%20of%20Chemical%20Physics&rft.date=2021&rft.volume=154&rft.issue=2&rft.spage=024110&rft.issn=0021-9606&1089-7690&rft.au=Paenurk,%20Eno&Feusi,%20Stefan&Gershoni-Poranne,%20Renana&rft.genre=article&rft_id=info:doi/10.1063/5.0038292&
 Search print copy at ETH Library

Files in this item

Thumbnail

Publication type

Show simple item record