Theoretical Studies on the Hydrogen‐bonding and π‐Stacking Interactions in the m‐Nisoldipine Polymorphism Dimers |
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| Authors: | Min Zhu Lingpeng Meng Shijun Zheng Jing Wang Yanli Zeng |
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| Institution: | 1. Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, Hebei 050016, China;2. School of Pharmaceutical Sciences, Hebei Medical University, Shijiazhuang, Hebei 050017, China |
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| Abstract: | 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, π‐stacking‐c), and dimer IV (b‐dimer, π‐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>III>IV, and the electrostatic character decreases along the sequence: I>II>III>IV. |
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| Keywords: | intermolecular interaction QTAIM study density functional calculations hydrogen bonds π ‐stacking interaction |
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