Chemometric analysis of nonlinear optical chromophores structure and thermal stability

In this work we explore experimental data on thecal stability of some nonli near optical chromophores with second order molecular hyperpolarizability c oefficients (beta (0)) ranging from 17 to 119 x 10(-30) esu. A detailed ana lysis of the thermal stability involves multiple factors, so we decided to work with multivariate analysis using chemometric methodology. The chemical variables chosen to relate thermal stability (T-d) were: heat of formation (DeltaH), selected bond lengths (CDB, CNB), conjugated chain length (CC), dipole moment (mu), charge over selected sites (QD and QW), Frontier orbita l energy (E-HOMO and E-LUMO) Our chemometric analysis highlights the relati on between structural and electronic chemical variables and thermal stabili ty of this set of nonlinear optical chromophores. (C) 2001 Elsevier Science B.V. All rights reserved.