Synthesis, structure, magnetocaloric effect and DFT calculations of a MnII cluster-based inorganic coordination polymer

Biological Activity of Complexes Involving Nitro-Containing Ligands and Crystallographic-Theoretical Description of 3,5-DNB Complexes

“…Density functional (DF) modeling has been extensively used to obtain insights into the structural and electronic properties of monomers and coordination polymers, accounting for their quantitative structure–activity relationship (QSAR) [ 34 ], magnetic [ 59 , 85 , 86 ], and luminescent properties [ 87 , 88 ]. Such evaluation is useful to rationalize their biological activity [ 28 , 89 ] and catalytic performance [ 90 , 91 ], among other applications.…”

Three Gd-based magnetic refrigerant materials with high magnetic entropy: From di-nuclearity to hexa-nuclearity to octa-nuclearity

“…Ln-based complexes play a critical role in molecular-based materials not only due to the charming geometrical structures but also because of the extensive applications such as luminescence, catalysis, especially for magnetic materials including magnetocaloric effect (MCE) ( Wu D et al, 2020 ; Shang et al, 2021 ; Wei et al, 2021 ), and single-molecule magnets (SMMs) ( Liu et al, 2014 ; Liu et al, 2016 ; Zhang and Cheng, 2016 ; Reis, 2020 ). As a member of the Ln elements, the Gd ion is a perfect candidate in the synthesis of molecular-based magnetic refrigeration materials because of the large magnetothermal effects ( Evangelisti et al, 2011 ; Chen et al, 2013 ; Chen et al, 2014 ; Wang et al, 2020a ; Li et al, 2021 ; Lin et al, 2021 ; Wu T et al, 2021 ; Zhou et al, 2021 ).…”