Martin, D.; Sild, S.; Maran, U.; Karelson, M. QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. J. Phys. Chem. C 2008, 112, 13, 4785–4790.

QsarDB Repository

Martin, D.; Sild, S.; Maran, U.; Karelson, M. QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. J. Phys. Chem. C 2008, 112, 13, 4785–4790.

QDB archive DOI: 10.15152/QDB.118   DOWNLOAD

QsarDB content

Property p_abinitio: Ab initio calculated polarizability [Å^3]

Eq2: Main model

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ
Training settraining400.9873.888
Validation setexternal validation80.9933.604
Model_nA: Additional model with descriptor - number of atoms

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ
Training settraining400.9844.336
Validation setexternal validation80.9981.920
Model_nC: Additional model with descriptor - number of carbon atoms

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ
Training settraining400.9804.868
Validation setexternal validation80.9904.366

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. Data for: QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. QsarDB repository, QDB.118. 2014. http://dx.doi.org/10.15152/QDB.118

  • Martin, D.; Sild, S.; Maran, U.; Karelson, M. QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. J. Phys. Chem. C 2008, 112, 4785–4790. http://dx.doi.org/10.1021/jp7100368

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dc.date.accessioned2014-10-10T08:35:55Z
dc.date.available2014-10-10T08:35:55Z
dc.date.issued2014-10-10*
dc.identifier.urihttp://hdl.handle.net/10967/118
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.118
dc.description.abstractPolarizability is one of the key properties determining the nonlinear optical effects of the new materials. In the current study, a quantitative structure - property relationship approach is used to model the polarizability of polyaromatic hydrocarbons (PAHs) and fullerenes. The model is derived using the data set of 40 PAHs and fullerenes and includes just one molecular descriptor, the AM1-calculated total molecular two-center exchange energy. The model is externally validated, and the obtained results are in good agreement with both the ab initio calculated and the experimental polarizabilities of these compounds. The reported quantitative structure - property relationship is a quick tool for finding an estimate of polarizability for different PAHs and fullerenes.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleMartin, D.; Sild, S.; Maran, U.; Karelson, M. QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. J. Phys. Chem. C 2008, 112, 13, 4785–4790.
qdb.property.endpoint6. Other (Polarizability)en_US
qdb.descriptor.applicationCODESSA 2.0en_US
qdb.prediction.applicationCODESSA 2.0en_US
bibtex.entryarticleen_US
bibtex.entry.authorMartin, D.
bibtex.entry.authorSild, S.
bibtex.entry.authorMaran, U.
bibtex.entry.authorKarelson, M.
bibtex.entry.doi10.1021/jp7100368en_US
bibtex.entry.journalJ. Phys. Chem. Cen_US
bibtex.entry.monthApr
bibtex.entry.number13en_US
bibtex.entry.pages4785–4790en_US
bibtex.entry.titleQSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenesen_US
bibtex.entry.volume112en_US
bibtex.entry.year2008
qdb.model.typeRegression model (regression)en_US


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