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Theoretical Studies on the Hydrogen‐bonding and π‐Stacking Interactions in the m ‐Nisoldipine Polymorphism Dimers
Author(s) -
Zhu Min,
Meng Lingpeng,
Zheng Shijun,
Wang Jing,
Zeng Yanli
Publication year - 2012
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201180468
Subject(s) - stacking , dimer , chemistry , intermolecular force , hydrogen bond , crystallography , covalent bond , molecule , stereochemistry , organic chemistry
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.