title: QSPR modeling of hyperpolarizabilities.
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.
authors.affiliation: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Liliana
authors.initials: L
authors.lastname: Pacureanu
authors.forename: Dimitar
authors.initials: D
authors.lastname: Dobchev
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
mesh_terms: D000465:Algorithms; D004583:Electrons; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory
chemical_list: D009930:Organic Chemicals