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中文摘要：
在 m-nisoldipine 多型性的 dimers 的分子间的相互作用被 B3LYP 计算学习，“在分子的原子(QTAIM ) ”的量子论学习。dimers 的四几何学被获得：更暗淡我(一暗淡， O ?? HN ) ，更暗淡的 II (b 暗淡， O ?? HN ) ，更暗淡的 III (b 暗淡， -stacking-c), 和更暗淡的 IV (b 暗淡， -stacking-p) 。四 dimers 的相互作用精力沿着 II 的顺序 > 我 > III > IV。相互作用的分子间的距离跟随顺序：我(O ?? HN )< II (O ?? HN ) ，并且 III (-stacking)
英文摘要：
The intermolecular interactions in the dimers of m-nisoldipine polymorphism were studied by B3LYP calculations and quantum theory of ＂atoms in molecules＂ （QTAIM） studies. Four geometries of dimers were obtained： dimer I （a：dimer, O…H--N）, dimer II （b-dimer, O…H--N）, dimer III （b-dimer, n-stacking-c）, and dimer IV （b-dimer, n-stacking-p）. The interaction energies of the four dimers are along the sequence of II〉I〉III〉IV. The intermolecular distance of the interactions follows the order： I （O…H--N）〈II （O…H--N）, and III （n-stacking）〈 IV （n-stacking）. Both the O…H--N hydrogen-bonding and n-stacking interactions belong to weak non-covalent interactions. The O…H--N hydrogen-bonding interactions with more electrostatic characters are stronger than the n-stacking interactions. The strength of the weak interactions decreases in the order： I〉II〉III〉IV, and the electrostatic character decreases along the sequence： I〉II〉III〉IV.
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