One-dimensional magnetism in a facile spin 1/2 Heisenberg antiferromagnet with a low saturation field (2112.10639v2)

Abstract: This work reports the synthesis, structure and magnetic properties of the single crystal of a facile spin 1/2 one dimensional Heisenberg antiferromagnet bis(4-aminopyridinium) bis(oxalato)cuprate(II) dihydrate, (C 5 H 7 N 2 ) 2 [Cu(C 2 O 4 ) 2 ].2H 2 O. Single crystals of large sizes of the title compound were obtained using the technique of liquid-liquid diffusion or layer diffusion with 100 % yield. Single crystal X-ray diffraction measurements revealed a very good quality of the grown single crystals with small value of goodness of fit R obtained at 1.058. The structure comprises corner-sharing CuO 6 octahedra resulting in Cu-Cu chains in the a-direction that are very well isolated in the b and c directions. Density functional theory (DFT) with three different basis sets (B3LYP/6-311++G(d,p); B3LYP/LanL2DZ and B3LYP/6-311++G(d,p), B3LYP/LanL2DZ) generated the optimized geometry of a monomeric unit as well as its vibrational spectra. The vibrational frequency corresponding to the CuO 6 octahedron was found in the experimentally obtained IR spectrum that matched very well with the theoretically obtained IR spectra incorporating the mixed basis. Temperature dependent dc magnetic susceptibility revealed a low temperature peak suggesting the presence of low dimensional magnetism in the system. Bonner-Fisher fit confirmed the one dimensional nature of the magnetic interaction with an exchange coupling constant of 1.23 K. Magnetisation measurements along with Quantum Monte Carlo simulations confirm this metal-organic crystal to be a very good spin-1/2 Heisenberg antiferromagnet with a low saturation field H s of 1.75 T.