A QSPR for the Tg of polymers: The Koehler‐Hopfinger approach using the tripos 5.2 force field
Roy J. Vaz · Makromolekulare Chemie Macromolecular Symposia · 1993
Abstract The Koehler Hopfinger model1,2 has been modified. The modification has worked fairly well with the Tripos 5.2 Force Field together with charges calculated using the Gasteiger Marsili method. This modification has been checked using the same monomers as those used in the original reference. The table, with monomers from a few chemical functionalities such as acrylates, ethers etc. was subjected to a Hierarchical Cluster Analysis which provided justification for creating “designer” equations for each class of chemical functionality. The “designer” equations for acrylates and olefins are described. The scheme utilized the Partial Least Squares (PLS) method as available within Sybyl 5.41 in order to draw the correlations.