RT info:eu-repo/semantics/article
T1 Anion- π interactions in hollow crystals of a copper(II)-cyamelurate coordination complex
A1 Torres Betancort, Manuel Eulalio
A1 Martínez-Benito, Carla
A1 Bauzá, Antonio
A1 Lago, Ana B.
A1 Ruiz-Perez, Catalina
A1 Jiménez, Claudio A.
A1 Frontera, Antonio
A1 Pasán, Jorge
A2 Física
AB A novel cyamelurate-based copper(II) coordination compoundhas been designed from a computational approach to show anion−πinteractions between the s-heptazine core and perchlorate anions; therefore, acomplex of formula {[Cu(pmta)]3cyam}(ClO4)3 (1) [pmta = N,N,N′,N′′,N′′-pentamethyl-diethylenetriamine and cyam = cyamelurate ligand] wassynthesized. The cationic molecule stabilizes in the solid state with twoperchlorate anions one above and the other below the cyamelurate aromaticrings in a polar conformation, crystallizing in the R3c noncentrosymmetric spacegroup with a close cubic packing of the cations. The binding energies werecalculated to be ca. −175 kcal/mol for the two species 1:OClO3− and1:O3ClO−, and the anion-π contribution could also be calculated, being ca. −10kcal/mol. The dielectric and magnetic properties were analyzed showing asemiconductor behavior in the temperature range studied (300−458 K) and aweak antiferromagnetic interaction among the three Cu(II) ions. The crystals of 1 show a hollowed hexagonal prismaticmorphology, with hollow diameters up to 300 μm. A mechanism based on oriented growth, dissolution, and recrystallization ofthe outer shell was proposed to explain these hollowed structures.
YR 2018
FD 2018
LK http://riull.ull.es/xmlui/handle/915/34848
UL http://riull.ull.es/xmlui/handle/915/34848
LA en
NO Autores: Carla Martínez-Benito, Antonio Bauzá, Ana B. Lago, Catalina Ruiz-Pérez, Claudio A. Jiménez, Manuel E. Torres, Antonio Frontera, and Jorge PasánRevista: Cryst. Growth Des. (2018), 18, 2636¿2644
DS Repositorio institucional de la Universidad de La Laguna
RD 11-may-2024