Benzene, naphthalene and anthracene dimers and their relation to the observed crystal structures
Benzene, naphthalene and anthracene dimers and their relation to the observed crystal structures
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苯、萘和蒽二聚体及其与观察到的晶体结构的关系
DOI：
10.1107/s0108767392005518
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Yong L. Xiao
中科院分区：
文献类型：
--
作者：
Donald E. Williams;Yong L. Xiao
从分子二聚体相互作用的角度分析了苯、萘和蒽晶体中的分子堆积。气体二聚体分子的分子间能量计算各种分子间距离和取向使用经验（exp−6−1）势能函数。气体二聚体相比，从观察到的晶体结构中提取的分子对。特别注意分子间库仑相互作用。用势能函数方法从6- 31 G和6- 31 G ** 水平从头算波函数得到了原子的净电荷。在苯晶体中存在很强的棱面分子间库仑相互作用。在萘和蒽中，边平面相互作用变得不那么重要，而货车德瓦尔斯相互作用的重要性增加。
Molecular packing in benzene, naphthalene and anthracene crystals is analyzed in terms of molecular dimer interaction. Intermolecular energies of the gas dimer molecules are calculated for various intermolecular distances and orientations using empirical (exp−6−1) potential-energy functions. The gas dimers are compared to pairs of molecules extracted from the observed crystal structures. Particular attention is given to intermolecular Coulombic interaction. Net atomic charges are obtained by the potential-derived method from 6-31G and 6-31G** level ab initio wavefunctions. In the benzene crystal there are strong edge-plane intermolecular Coulombic interactions. The edge-plane interaction becomes somewhat less important in naphthalene and anthracene and the van der Waals interaction increases in importance.