In silico design of chiral dimers to direct the synthesis of a chiral zeolite

被引：10

作者：

Daeyaert, Frits ^{[1
]}

Deem, Michael W. ^{[1
,2
]}

机构：

[1] Rice Univ, Dept Bioengn, Houston, TX 77005 USA

[2] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

来源：

MOLECULAR PHYSICS | 2018年 / 116卷 / 21-22期

关键词：

Zeolite; organic structure directing agent; synthesis; insilico synthesis; synthetic accessibility; COMPUTATIONALLY-GUIDED SYNTHESIS; GENETIC ALGORITHM; DISCOVERY;

D O I：

10.1080/00268976.2018.1492747

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have applied in silico materials design in an effort to design chiral organic structure directing agents (OSDAs) for the synthesis of enantiomerically enriched STW zeolite. To do so, we have used both exhaustive virtual screening of a limited set of symmetrical imidazolium dimers and a multi-objective genetic algorithm to effectively search a larger virtual combinatorial chemistry space that is too vast for an exhaustive approach. [GRAPHICS] .

引用

收藏

页码：2836 / 2855

页数：20

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