Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property.

In drug and material design, the activity and property values of the designed chemical structures can be predicted by quantitative structure-activity and structure-property relationship (QSAR/QSPR) models. When a QSAR/QSPR model is applied to chemical structures, its applicability domain (AD) must be considered. The predicted activity/property values are only reliable for chemical structures inside the AD.

Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups.

The diradical characters () and third-order nonlinear optical (NLO) properties of open-shell quinoidal oligothiophene derivatives with phenoxyl groups, and the corresponding reduced (hydrogenated)-state oligomers, are investigated by using the broken-symmetry density functional theory method. The oxidized (dehydrogenated) states are predicted to have an open-shell singlet ground state and their values increase with the number of units. Static second hyperpolarizabilities () of the open-shell oligomers with intermediate are shown to be enhanced significantly compared with those of the closed-shell analogues.

Diradical Character Tuning for the Third-Order Nonlinear Optical Properties of Quinoidal Oligothiophenes by Introducing Thiophene-S,S-dioxide Rings.

To create a design guideline for efficient third-order nonlinear optical (NLO) molecules, the chain-length (n) dependences of the diradical character y and the longitudinal second hyperpolarizability γ of quinoidal oligothiophenes (QTs), from monomers to octamers, involving thiophene-S,S-dioxide rings are investigated by using the density functional theory method. It turns out that the diradical character of the modified QTs is reduced as compared to those of the pristine QTs. By introducing an appropriate number of oxidized rings into the QT framework, intermediate y values can be achieved even in the systems with large values of n, in which the pristine QTs are predicted to have pure diradical character.