Computational prediction of chemically synthesizable organic structure directing agents for zeolites
Computational prediction of chemically synthesizable organic structure directing agents for zeolites
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DOI：
10.1039/c3ta10626h
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发表时间：
2013-01-01
影响因子：
11.9
通讯作者：
Deem, Michael W.
中科院分区：
文献类型：
--
作者：
Pophale, Ramdas;Daeyaert, Frits;Deem, Michael W.
我们描述了一个计算程序，以预测化学合成的有机结构导向剂（OSDAs）的沸石。为了识别这些结构导向剂，我们将有机化学转化为可用试剂库。根据合成条件下的稳定性、刚性、体积、几何相容性和与目标沸石的相互作用能量对化合物进行评分。以AEI、ITE和STF三种沸石为例说明了该方法。这种方法可以用来寻找新的，也许更便宜或更有效的osda来合成已知的沸石。该方法还具有识别osda的潜力，这将允许合成新的，甚至理论上预测的沸石。
We describe a computational procedure to predict chemically synthesizable organic structure directing agents (OSDAs) for zeolites. To identify these structure-directing agents, we apply transformations from organic chemistry to a library of available reagents. The compounds are scored based upon stability under synthesis conditions, rigidity, volume, geometric compatibility, and energy of interaction with the target zeolite. We illustrate the method on the three zeolites AEI, ITE, and STF. This method can be used to search for novel, perhaps cheaper or more effective, OSDAs to synthesize known zeolites. The method also has the potential to identify OSDAs that will allow the synthesis of novel, perhaps even theoretically predicted, zeolites.