Theoretical Studies on the Hydrogen‐bonding and π‐Stacking Interactions in the m ‐Nisoldipine Polymorphism Dimers

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···HN), dimer II (b‐dimer, O···HN), 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···HN)II>III>IV, and the electrostatic character decreases along the sequence: I>II>III>IV.