CRYSTAL GROWTH & DESIGN

dc.creatorMartínez-Benito, Carla
dc.creatorBauza, Antonio
dc.creatorLago, Ana B
dc.creatorRuiz-Pérez, Catalina
dc.creatorJiménez-Águila, Claudio Andrés
dc.creatorTorres, Manuel E
dc.creatorFrontera, Antonio
dc.creatorPasán, Jorge
dc.date2021-08-23T22:51:18Z
dc.date2022-07-08T20:28:40Z
dc.date2021-08-23T22:51:18Z
dc.date2022-07-08T20:28:40Z
dc.date2018
dc.date.accessioned2023-08-21T23:13:35Z
dc.date.available2023-08-21T23:13:35Z
dc.identifier1150747
dc.identifier1150747
dc.identifierhttps://hdl.handle.net/10533/250754
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8294193
dc.descriptionA novel cyamelurate-based copper(II) coordination compound has been designed from a computational approach to show anion-p interactions between the s-heptazine core and perchlorate anions; therefore, a complex of formula {[Cu(pmta)](3)cyam}.(ClO4)(3) (1) [pmta = N,N,N',N'',N''-pentamethyl-diethylenetriamine and cyam = cyamelurate ligand] was synthesized. The cationic molecule stabilizes in the solid state with two perchlorate anions one above and the other below the cyamelurate aromatic rings in a polar conformation, crystallizing in the R3c noncentrosymmetric space group with a close cubic packing of the cations. The binding energies were calculated to be ca. -175 kcal/mol for the two species 1:OClO3- and 1:O3ClO-, and the anion-p contribution could also be calculated, being ca. -10 kcal/mol. The dielectric and magnetic properties were analyzed showing a semiconductor behavior in the temperature range studied (300-458 K) and a weak antiferromagnetic interaction among the three Cu(II) ions. The crystals of 1 show a hollowed hexagonal prismatic morphology, with hollow diameters up to 300 mu m. A mechanism based on oriented growth, dissolution, and recrystallization of the outer shell was proposed to explain these hollowed structures
dc.descriptionRegular 2015
dc.descriptionFONDECYT
dc.descriptionFONDECYT
dc.languageeng
dc.relationhandle/10533/111557
dc.relationhandle/10533/111541
dc.relationhandle/10533/108045
dc.relationhttps://doi.org/10.1021/acs.cgd.8b00305
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 Chile
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rightsinfo:eu-repo/semantics/article
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleAnion-pi Interactions in Hollow Crystals of a Copper(II)-Cyamelurate Coordination Complex
dc.titleCRYSTAL GROWTH & DESIGN
dc.typeArticulo
dc.typeinfo:eu-repo/semantics/publishedVersion


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