| Abstract
| - Polarizability is one of the key properties determining the nonlinear optical effects of the new materials. Inthe current study, a quantitative structure−property relationship approach is used to model the polarizabilityof polyaromatic hydrocarbons (PAHs) and fullerenes. The model is derived using the data set of 40 PAHsand fullerenes and includes just one molecular descriptor, the AM1-calculated total molecular two-centerexchange energy. The model is externally validated, and the obtained results are in good agreement withboth the ab initio calculated and the experimental polarizabilities of these compounds. The reported quantitativestructure−property relationship is a quick tool for finding an estimate of polarizability for different PAHsand fullerenes.
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