Abraham R J, Haworth I S
School of Chemistry, University of Liverpool, U.K.
J Comput Aided Mol Des. 1990 Sep;4(3):283-94. doi: 10.1007/BF00125016.
Non-bonded potentials for the aryl..aryl interaction have been derived using crystal structure data of a number of small aromatic molecules. The potentials, based on atom-centered interactions, give an accurate reproduction of the benzene crystal geometry and sublimation energy when used in conjunction with coulombic energies evaluated using point atomic charges. An examination of the charge distribution on benzene suggested values of 0.13e (H) and -0.13e (C) to be suitable. The transferability of the potentials has been shown by prediction of crystal geometries and sublimation energies of other hydrocarbon molecules and, with additional interactions for the oxygen atom included, preliminary polymer crystal structure calculations have been carried out. These demonstrate the validity of the derived parameters by successfully predicting crystallographic unit cell dimensions and ring conformations in the poly(phenylene oxide) and poly(aryl ether ketone) crystals.
已利用多种小分子芳香族化合物的晶体结构数据推导出芳基-芳基相互作用的非键合势。这些基于原子中心相互作用的势，与使用点原子电荷评估的库仑能结合使用时，能准确再现苯晶体的几何结构和升华能。对苯上电荷分布的研究表明，0.13e（氢）和 -0.13e（碳）的值是合适的。通过预测其他烃类分子的晶体几何结构和升华能，证明了这些势的可转移性；并且，在纳入氧原子的额外相互作用后，已进行了初步的聚合物晶体结构计算。这些计算通过成功预测聚（苯醚）和聚（芳醚酮）晶体中的晶体学晶胞尺寸和环构象，证明了所推导参数的有效性。
