Extension of the Universal Force Field for Metal–Organic Frameworks,Journal of Chemical Theory and Computation

当前位置： X-MOL 学术 › J. Chem. Theory Comput. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Extension of the Universal Force Field for Metal–Organic Frameworks
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2016-09-14 00:00:00 , DOI: 10.1021/acs.jctc.6b00664
Damien E. Coupry ₁ , Matthew A. Addicoat ₂ , Thomas Heine ₂

Affiliation

We have extended the Universal Force Field for Metal–Organic Frameworks (UFF4MOF) to cover all moieties present in the most extensive framework library to date, i.e., the Computation-Ready Experimental (CoRE) database (Chem. Mater.2014, 26, 6185). Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides, and an additional atom type for sulfur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters significantly enlarges the number of structures that may be subjected to a UFF calculation, i.e., more than doubling accessible MOFs of the CoRE structures and thus reaching over 99% of CoRE structure coverage. In turn, 95% of optimized cell parameters are within 10% of their experimental values. We contend these parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures from SBU databases.

中文翻译：

扩展金属有机框架的通用力场

我们延长了通用力场的金属有机骨架（UFF4MOF）覆盖所有部分存在于最广泛的框架库到今天为止，即计算就绪实验（核心）数据库（化学。母校。2014，26，6185）。因此，我们将参数扩展到包括第四和第五行过渡金属，镧系元素和硫的其他原子类型，而原始UFF和UFF4MOF的参数未修改。采用新的参数会大大增加可能要进行UFF计算的结构的数量，即CoRE结构的可访问MOF会增加一倍以上，从而达到CoRE结构覆盖率的99％以上。反过来，优化细胞参数的95％在其实验值的10％以内。我们认为这些参数对于从SBU数据库生成假设MOF结构并对其进行快速原型化将是最有用的。

更新日期：2016-09-14

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南