[2.2.2]Paracyclophane, preference for η6 or η18 coordination mode including Ag(I) and Sn(II): A survey into the cation-π interaction nature through relativistic DFT calculations

Ulloa C.O.; Ponce-Vargas M.; De Mattos Piccoli R.; Caramori G.F.; Frenking G.; Muñoz-Castro A.

dc.contributor.author	Ulloa C.O.
dc.contributor.author	Ponce-Vargas M.
dc.contributor.author	De Mattos Piccoli R.
dc.contributor.author	Caramori G.F.
dc.contributor.author	Frenking G.
dc.contributor.author	Muñoz-Castro A.
dc.date.accessioned	2020-09-02T22:29:53Z
dc.date.available	2020-09-02T22:29:53Z
dc.date.issued	2015
dc.identifier	10.1039/c4ra12859a
dc.identifier.citation	5, 11, 7803-7811
dc.identifier.issn	20462069
dc.identifier.uri	https://hdl.handle.net/20.500.12728/6504
dc.description	[2.2.2]Paracyclophane is a versatile π-cryptating structure, which can exhibit η2:η2:η2 and η6:η6:η6 coordination with metal ions, involving two or six carbon atoms in each aromatic ring. According to the nature of the metallic cation, the interaction can occur at the centre of the cage or upper face of the structure, which is determined mainly by the ligand-to-metal charge transfer ruled by symmetry and energetic considerations, and thus by the nature of the cation-π interaction. For Ag(I), the 5s-Ag shell is close in energy to the frontier orbitals of paracyclophane, resulting in the formation of a bonding combination with the symmetric combination of the π2-type levels, which leads to a non-centered conformation. In contrast, the Sn(II) case exhibits a largely favourable bonding interaction with the π2 and π3 type levels, which involve the 5p-Sn shell and result in a centered conformation. The interaction between the metal and paracyclophane was studied via molecular orbitals diagram, energy decomposition analyses (EDA) and non-covalent indexes (NCI). © The Royal Society of Chemistry 2015.
dc.language.iso	en
dc.publisher	Royal Society of Chemistry
dc.title	[2.2.2]Paracyclophane, preference for η6 or η18 coordination mode including Ag(I) and Sn(II): A survey into the cation-π interaction nature through relativistic DFT calculations
dc.type	Article

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[2.2.2]Paracyclophane, preference for η6 or η18 coordination mode including Ag(I) and Sn(II): A survey into the cation-π interaction nature through relativistic DFT calculations

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