Structural analysis of transition metal beta-X substituent interactions. Toward the use of soft computing methods for catalyst modeling

Fuzzy logic and neural network techniques are used to classify intramolecul ar interactions between transition metals (M) and beta-X substituents in th e following structural motif (LnMCalpha(A(1))(A(2))-C-beta(B-1)(B-2)X). The se interactions are relevant to the direct polymerization of functionalized olefins by Ziegler-Natta (ZN) catalysis. The efficiency and effectiveness of different soft computing techniques are compared. These methods give not only encouraging results with respect to general data mining issues but al so insight into the factors that effect interactions between transition met als and beta-x substituents.