REPOSITORY QDB RESOURCES NEWS CONTACTS

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]

Compounds: 48 | Models: 3 | Predictions: 6

Eq2: Main model

Regression model (regression)

Open in:QDB Explorer QDB 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 Explorer QDB 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 Explorer QDB 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 citing this QDB archive, please also include the original article:

Metadata

Show full item record

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/x-zip 9.558Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show full item record