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
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training set | training | 40 | 0.987 | 3.888 |
| Validation set | external validation | 8 | 0.993 | 3.604 |
Model_nA: Additional model with descriptor - number of atoms
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training set | training | 40 | 0.984 | 4.336 |
| Validation set | external validation | 8 | 0.998 | 1.920 |
Model_nC: Additional model with descriptor - number of carbon atoms
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training set | training | 40 | 0.980 | 4.868 |
| Validation set | external validation | 8 | 0.990 | 4.366 |
Citing
When using this QDB archive, please cite (see details) it together with the original article:
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Piir, G. Data for: QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. QsarDB repository, QDB.118. 2014. https://doi.org/10.15152/QDB.118
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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. https://doi.org/10.1021/jp7100368
Metadata
| Title: | 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. |
| Abstract: | Polarizability 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. |
| URI: | http://hdl.handle.net/10967/118
http://dx.doi.org/10.15152/QDB.118 |
| Date: | 2014-10-10 |
Files in this item
| Name | Description | Format | Size | View |
|---|---|---|---|---|
| 2008JPCC4785.zip | QSPR model for ab-initio polarizability | application/zip | 9.558Kb | View/ |
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Original publications
University of Tartu (Estonia), Institute of Chemistry, Molecular Technology -
QnSAR-s or QnSPR-s for nanostructures, nanoparticles or nanomaterials
University of Tartu (Estonia), Institute of Chemistry, Molecular Technology