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

TR Cundari; J Deng; HF Pop; C Sarbu

doi:10.1021/ci0000023

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

J Chem Inf Comput Sci. 2000 Jul;40(4):1052-61. doi: 10.1021/ci0000023.

Authors

TR Cundari¹, J Deng, HF Pop, C Sarbu

Affiliation

¹ Department of Chemistry, Computational Research on Materials Institute, The University of Memphis, Tennessee 38152-6060, USA. tcundari@cc.memphis.edu

PMID: 10955537
DOI: 10.1021/ci0000023

Abstract

Fuzzy logic and neural network techniques are used to classify intramolecular interactions between transition metals (M) and beta-X substituents in the following structural motif (LnMC(alpha)(A1)(A2)-C(beta)(B1)(B2)X). These 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 also insight into the factors that effect interactions between transition metals and beta-X substituents.