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Issue 28, 2012
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Interplay between halogen bonds and π–π stacking interactions: CSD search and theoretical study

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Abstract

According to our survey of the Cambridge Structural Database (CSD), a great number of crystal structures, in which halogen bonds and aromatic stacking interactions are present and play an important role in crystal packing, have been extracted. In this work, ab initio calculations at the MP2 level of theory were performed to investigate the mutual influence between halogen bonds and π–π stacking interactions. Different energetic effects are observed in the studied complexes where the two kinds of noncovalent interactions coexist, which can be rationalized by the direction of charge transfer for the two interactions. These effects have been analyzed in detail in terms of the structural, energetic, and charge transfer properties of the complexes. In addition, the quantum theory of atoms in molecules (QTAIM) was also employed to characterize the interactions and to examine the strengthening or weakening of the interactions, depending on the variations of electron density on the bond and cage critical points. Finally, certain crystal structures retrieved from the CSD have been selected to provide experimental evidence of the combination of the two interactions.

Graphical abstract: Interplay between halogen bonds and π–π stacking interactions: CSD search and theoretical study

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Publication details

The article was received on 11 Apr 2012, accepted on 23 May 2012 and first published on 24 May 2012


Article type: Paper
DOI: 10.1039/C2CP41149K
Citation: Phys. Chem. Chem. Phys., 2012,14, 9948-9955
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    Interplay between halogen bonds and π–π stacking interactions: CSD search and theoretical study

    H. Li, Y. Lu, Y. Liu, X. Zhu, H. Liu and W. Zhu, Phys. Chem. Chem. Phys., 2012, 14, 9948
    DOI: 10.1039/C2CP41149K

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