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Updated: Jul 14, 2026

Assembly and Characterization of Polyelectrolyte Complex Micelles
Published on: March 2, 2020
QSPR modeling of hyperpolarizabilities
Alan R Katritzky1, Liliana Pacureanu, Dimitar Dobchev
1Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Abstract:
The polarizabilities and the first and second hyperpolarizabilities of 219 conjugated organic compounds are modeled by QSPR (quantitative structure activity relationship) based on a large pool of constitutional, topological, electronic and quantum chemical descriptors calculated by CODESSA Pro (comprehensive descriptors for structural and statistical analysis) derived solely from molecular structure. Multilinear models were developed using the BMLR (best multilinear regression) algorithm to relate the experimental (hyper)polarizabilities to their predicted values. The regression equations include AM1 (Austin model 1) calculated (hyper)polarizabilities together with the size, electrostatic and quantum chemical descriptors to compensate for the imprecision of the AM1 computational method. The results emphasize the main factors that influence (hyper)polarizability. All models were validated by the "leave-one-out" method and internal validations that confirmed the stability and good predictive ability.
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