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

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dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Deyá Serra, Pere Maria
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-10-09T10:19:08Z
dc.identifier.uri http://hdl.handle.net/11201/148005
dc.description.abstract [eng] 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 (s-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-p interaction).
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1039/c2ce26741a
dc.relation.ispartof Crystengcomm, 2013, vol. 15, p. 3137-3144
dc.rights (c) Bauzá Riera, Antonio et al., 2013
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-09T10:19:08Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1039/c2ce26741a


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