Cruz, CarlosAudebrand, NathaliePáez-Hernández, DayánParedes-García, Verónica2023-10-192023-10-192023-07Magnetochemistry, Volume 9, Issue 7July 2023, Article number 17523127481https://repositorio.unab.cl/xmlui/handle/ria/53500INDEXACIÓN: SCOPUS.A new trinuclear CuII compound {[Cu3(HL′)2(H2O)2](ClO4)4}·(H2O)4 (1) was obtained and presented a trapped chiral hemiaminal (HL2′ = [(5-amino-4H-1,2,4-triazol-3-yl)amino](1H-imidazol-4-yl)methanol)). Compound 1 shows an almost flat cationic structure [Cu3(HL′)2(H2O)2]4+ with a Cu3 linear core reached by the double Cu-OR/NN-Cu triazole/alkoxo bridge of the hemiaminal molecule. The CuII spin carriers are antiferromagnetically coupled, presenting a spin doublet ground state (S = 1/2) with a magnetic coupling constant of −179 cm−1. Moreover, DTF calculations show that the planarity of the compound permits a sigma-type overlapping between the unpaired electrons of the spin carriers and the p-type orbitals of the coordinated N and O atoms producing an electronic delocalization through the bridging ligand responsible for the strong antiferromagnetic interactions observed experimentally. © 2023 by the authors.encoordination compoundcopperhemiaminalmolecular magnetismArtículoCC BY 4.0 DEED Attribution 4.0 International10.3390/magnetochemistry9070175