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

  1. Min Zhu1,
  2. Lingpeng Meng1,
  3. Shijun Zheng1,
  4. Jing Wang2,
  5. Yanli Zeng1,*

Article first published online: 19 JAN 2012

DOI: 10.1002/cjoc.201180468

Issue

Chinese Journal of Chemistry

Chinese Journal of Chemistry

Volume 30, Issue 2, pages 233–240, February, 2012

Additional Information

How to Cite

Zhu, M., Meng, L., Zheng, S., Wang, J. and Zeng, Y. (2012), Theoretical Studies on the Hydrogen-bonding and π-Stacking Interactions in the m-Nisoldipine Polymorphism Dimers. Chin. J. Chem., 30: 233–240. doi: 10.1002/cjoc.201180468

Author Information

  1. 1

    Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, Hebei 050016, China

  2. 2

    School of Pharmaceutical Sciences, Hebei Medical University, Shijiazhuang, Hebei 050017, China

*Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, Hebei 050016, China, Tel.: +86-311-86268143

Publication History

  1. Issue published online: 15 FEB 2012
  2. Article first published online: 19 JAN 2012
  3. Manuscript Accepted: 23 AUG 2011
  4. Manuscript Received: 6 MAY 2011

Funded by

  • the National Natural Science Foundation of China. Grant Number: 20801017, 20973053, 21073051
  • the Natural Science Foundation of Hebei Province . Grant Number: B2010000371, B2011205058
  • the Education Department Foundation of Hebei Province. Grant Number: ZD2010126

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Keywords:

  • intermolecular interaction;
  • QTAIM study;
  • density functional calculations;
  • hydrogen bonds;
  • π-stacking interaction

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[BOND]N), dimer II (b-dimer, O···H[BOND]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[BOND]N)<II (O···H[BOND]N), and III (π-stacking)<IV (π-stacking). Both the O···H[BOND]N hydrogen-bonding and π-stacking interactions belong to weak non-covalent interactions. The O···H[BOND]N hydrogen-bonding interactions with more electrostatic characters are stronger than the Π-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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