QSPR studies on refractive indices of structurally heterogeneous polymers

Prediction of the Q-e parameters from structures of transfer chain agents

“…Consequently, the range of chemical compounds involved in the polymerization process also is increasing. In order to restrict the search for new materials with particular properties, prior to costly and time consuming synthesis, the use of predictive models is of key importance [1]. The molecular interactions [2][3][4][5][6] are main phenomenon for theory and praxis in the field of polymerization [7,8] and copolymerization [9].…”

A computational structure–property relationship study of glass transition temperatures for a diverse set of polymers

“…This includes the following: (1) data set selection; (2) molecular structure generation; (3) geometry optimization of molecular structures using appropriate procedures; (4) various descriptors generation; (5) variable selection and/or data reduction methods; (6) model generation; (7) and validation and predictability evaluation of the developed models . To date, there are only a few publications related to QSARs of polymers, as polymers are inherently complicated macromolecular systems, possessing large molecular sizes, conformationally labile structures, nonsystematic cross‐linking of fragments, and so on . For example, attempts have been made to develop special descriptors that encode polymer structures .…”

“…To date, there are only a few publications related to QSARs of polymers, as polymers are inherently complicated macromolecular systems, possessing large molecular sizes, conformationally labile structures, nonsystematic cross‐linking of fragments, and so on . For example, attempts have been made to develop special descriptors that encode polymer structures . As the next step, several efforts were made to build QSAR models for various properties of polymers and polymeric materials .…”

“…For example, attempts have been made to develop special descriptors that encode polymer structures . As the next step, several efforts were made to build QSAR models for various properties of polymers and polymeric materials . For this purpose, researchers often use the information based on monomer structure (repeat polymer unit) .…”

“…The authors found that the resonance and polar effects of acrylate monomers can be reflected by quantum‐chemical descriptors such as Mulliken and atomic polar tensor (APT) charges, the total dipole moment ( μ T ), the lowest unoccupied molecular orbital energy ( E LUMO ), and the total energy ( E T ). In other work, a QSPR model for refractive indices of 234 structurally diverse polymers was developed . The reported study involved a single molecular descriptor model and a conformation‐independent approach, in which the most appropriate polymer structures were investigated by considering 1–5 monomeric repeating units.…”