Is universal, simple melting point prediction possible?
Is universal, simple melting point prediction possible?
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DOI：
10.1002/cphc.201100522
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发表时间：
2011-11
期刊：
影响因子：
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通讯作者：
U. Preiss;W. Beichel;Anna M. T. Erle;Yauheni U. Paulechka;I. Krossing
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文献类型：
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作者：
U. Preiss;W. Beichel;Anna M. T. Erle;Yauheni U. Paulechka;I. Krossing
本文对520种有机1：1盐的熔点进行了研究，目的是发展一种通用的、简单的、物理上有充分根据的预测方案。一般的可靠性和再现性记录的实验数据进行了讨论相对于纯度，相行为，无序和热历史的一个给定的物质。此外，错误、系统误差或缺乏惯例可能导致实验测量结果的显著差异。可以指定有机盐熔点再现性的粗略误差条为±5至±15 °C。有了这个约束，我们开发了两个简单的，半经验的，五个和九个参数的计划，易于计算的数量。利用这些数据，我们可以预测给定有机盐在-25至+300 °C温度范围内的熔融温度，平均误差为33.5 °C，相对误差为9.3%。所有计算量都是在传统DFT、COSMO和COSMO-RS计算的帮助下进行评估的，目前已在即将推出的COSMOtherm版本的IL-Prop模块中实现。这些预测方案适用于“计算机辅助合成”背景下的物质的高通量计算筛选。因此，它们是在首次合成之前找到具有合适熔点的化合物的有价值的工具。
An investigation of the melting points of 520 organic 1:1 salts is presented with the aim of developing a universal, simple, physically well-founded prediction scheme. The general reliability and reproducibility of the recorded experimental data are discussed with respect to purity, phase behavior, disorder and thermal history of a given substance. Additionally, mistakes, systematic errors, or lack of conventions can lead to considerable differences in the experimental measurements. A rough error bar for the reproducibility of the melting points of organic salts of ±5 to ±15 °C can be assigned. With this restraint, we developed two simple, semiempirical, five- and nine-parameter schemes with easy-to-calculate quantities. With these, we could predict the melting temperature of a given organic salt in the temperature range of -25 to +300 °C with an average error of 33.5 °C and a relative error of 9.3%. All calculated quantities are assessed with the help of conventional DFT, COSMO and COSMO-RS calculations, and are currently implemented into the IL-Prop module of the upcoming version of COSMOtherm. These prediction schemes are suitable for high-throughput computational screening of substances in the context of "computer-aided synthesis". Therefore, they are valuable tools to find a compound with a suitable melting point before its first synthesis.