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Issue 16, 2013
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Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

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Abstract

In this manuscript we analyze the Cambridge Structural Database (CSD) to compare the relative importance of halogen, chalcogen and pnicogen bonding. The three interactions can be explained in terms of electrostatic effects, considering the halogen, chalcogen or pnicogen as a Lewis acid due to the presence of a sigma hole (σ-hole). We have studied the behaviour of the three interactions considering two types of Lewis bases: amines and arenes. Combining the CSD search and a comprehensive theoretical study (DFT-D3) we conclude that the halogen bonding interaction is the energetically most favourable when the electron donor is an amine. In contrast, the pnicogen bond is the most favourable if the Lewis base is benzene (pnicogen–π interaction).

Graphical abstract: Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

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The article was received on 23 Oct 2012, accepted on 23 Nov 2012 and first published on 23 Nov 2012


Article type: Paper
DOI: 10.1039/C2CE26741A
Citation: CrystEngComm, 2013,15, 3137-3144
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    Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

    A. Bauzá, D. Quiñonero, P. M. Deyà and A. Frontera, CrystEngComm, 2013, 15, 3137
    DOI: 10.1039/C2CE26741A

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