Anion-pi Interactions in Hollow Crystals of a Copper(II)-Cyamelurate Coordination Complex
CRYSTAL GROWTH & DESIGN
| dc.creator | Martínez-Benito, Carla | |
| dc.creator | Bauza, Antonio | |
| dc.creator | Lago, Ana B | |
| dc.creator | Ruiz-Pérez, Catalina | |
| dc.creator | Jiménez-Águila, Claudio Andrés | |
| dc.creator | Torres, Manuel E | |
| dc.creator | Frontera, Antonio | |
| dc.creator | Pasán, Jorge | |
| dc.date | 2021-08-23T22:51:18Z | |
| dc.date | 2022-07-08T20:28:40Z | |
| dc.date | 2021-08-23T22:51:18Z | |
| dc.date | 2022-07-08T20:28:40Z | |
| dc.date | 2018 | |
| dc.date.accessioned | 2023-08-21T23:13:35Z | |
| dc.date.available | 2023-08-21T23:13:35Z | |
| dc.identifier | 1150747 | |
| dc.identifier | 1150747 | |
| dc.identifier | https://hdl.handle.net/10533/250754 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/8294193 | |
| dc.description | A 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.description | Regular 2015 | |
| dc.description | FONDECYT | |
| dc.description | FONDECYT | |
| dc.language | eng | |
| dc.relation | handle/10533/111557 | |
| dc.relation | handle/10533/111541 | |
| dc.relation | handle/10533/108045 | |
| dc.relation | https://doi.org/10.1021/acs.cgd.8b00305 | |
| dc.rights | Atribución-NoComercial-SinDerivadas 3.0 Chile | |
| dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| dc.rights | info:eu-repo/semantics/article | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.title | Anion-pi Interactions in Hollow Crystals of a Copper(II)-Cyamelurate Coordination Complex | |
| dc.title | CRYSTAL GROWTH & DESIGN | |
| dc.type | Articulo | |
| dc.type | info:eu-repo/semantics/publishedVersion |