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

被引：25

作者：

Cundari, TR ^{[1
]}

Deng, J

Pop, HF

Sârbu, C

机构：

[1] Univ Memphis, Dept Chem, Computat Res Mat Inst, CROMIUM, Memphis, TN 38152 USA

[2] Univ Babes Bolyai, Dept Chem, R-3400 Cluj Napoca, Romania

[3] Univ Babes Bolyai, Dept Comp Sci, R-3400 Cluj Napoca, Romania

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2000年 / 40卷 / 04期

关键词：

D O I：

10.1021/ci0000023

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 (LnMCalpha(A(1))(A(2))-C-beta(B-1)(B-2)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.

引用

页码：1052 / 1061

页数：10