Prediction of Crystal Structure and Density for Benzotrifuroxan(BTF) by AAPM

因苯并三氧化呋咱（ＢＴＦ）是具有广泛应用的很重要的化合物，且其晶体结构和性能的信息缺乏，故本文基于原子原子势方法（ＡＡＰＭ）预示了它的晶体结构和密度．分析了静电相互作用对ＢＴＦ晶体结构的影响．ＢＴＦ的非共面结构不能简单地不考虑电荷模型而加以预测．运用ａｂｉｎｉｔｉｏ计算求得的净原子电荷计算了它的结构参数和密度．结果发现，ＭＫＳ电荷能提供结构和密度预示与实测之间的最佳对应．由整体探索求得的分子堆积给出了合理成功的ＢＴＦ的结构和密度预测．密度预测的非精确度不超过０．０２ｇ·ｃｍ－３．

Benzotrifuroxan(BTF) represents a very important class of organic compounds having a wide practical application.Meanwhile there is a little information on its crystal structure and some properties. Therefore to fill up this situation we used the original technique based on Atom Atom Potential Method and employed to predict the crystal structure and density of BTF. The effect of electrostatic interactions on BTF crystal structure has been analyzed. It is established that observed noncoplanar structure of BTF cannot be predicted by a simple no charge model. The structure parameters and density were calculated using a net atomic charge models obtained from ab initio calculations. As a result, MKS (electrostatic potential derived) charge model provides the best correspondence between the predicted and observed structures and densities. The molecular packing found by global search gives reasonably successful prediction of the structure and density of BTF. Inaccuracy of density prediction does not exceed 0.02 g·cm -3