TY  - JOUR
AU  - Martínez-Benito, C.
AU  - Bauzá, A.
AU  - Lago, A.B.
AU  - Ruiz-Pérez, C.
AU  - Jiménez, C.A.
AU  - Torres, M.E.
AU  - Frontera, A.
AU  - Pasán, J.
T1  - Anion-π Interactions in Hollow Crystals of a Copper(II)-Cyamelurate Coordination Complex
LA  - eng
PY  - 2018
SP  - 2636
EP  - 2644
T2  - Crystal Growth and Design
SN  - 1528-7505
VL  - 18
IS  - 4
PB  - American Chemical Society
AB  - A novel cyamelurate-based copper(II) coordination compound has been designed from a computational approach to show anion-π interactions between the s-heptazine core and perchlorate anions; therefore, a complex of formula {[Cu(pmta)]3cyam}(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-π 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 μm. A mechanism based on oriented growth, dissolution, and recrystallization of the outer shell was proposed to explain these hollowed structures.
DO  - 10.1021/ACS.CGD.8B00305
UR  - https://portalciencia.ull.es/documentos/5e3c3edc29995246bbf613c1
DP  - Dialnet - Portal de la Investigación
ER  -