SYSTEMATIC SEARCH OF TRANSITION-STATE CONFORMATIONS

被引：4

作者：

DOLATA, DP

SPINA, DR

MASH, EA

机构：

[1] Department of Chemistry, University of Arizona, Tucson

来源：

TETRAHEDRON LETTERS | 1992年 / 33卷 / 44期

关键词：

D O I：

10.1016/S0040-4039(00)60988-7

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Structural axioms for modeling transition states (TSs) for the addition of nucleophiles to carbonyl compounds have been added to WIZARD. These axioms are largely based on Houk's studies and MM2 parameters. With these axioms WIZARD is capable of rapidly and systematically searching the conformational space of TSs for such reactions. The resulting TS conformations were validated by MM2 and MOPAC. The theoretical results and experimental observations are in good agreement.

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收藏

页码：6571 / 6574

页数：4

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