Joint Experimental and Theoretical Studies of Two Cu(II) Complexes with a 1,2,3-Triazole Derivative as Ligand: SCSC Transformation and Tunable Magnetic Properties

Abstract

The two new mononuclear complexes Cu­(tdp)­Cl2·MeCN (1·MeCN, tdp = 2,2′-(1H-1,2,3-triazole-1,4-diyl)­dipyridine) and Cu­(tdp)­Cl2 (1) have been synthesized. Each compound can undergo a reversible SCSC transformation via the sorption/desorption of lattice MeCN molecules to afford the other compound. During the transformation of 1·MeCN to 1, the space group changed from C2/c to P21/n involving a variation in the molecular stacking fashions, leading to a change in magnetic exchange couplings. Using a fully ab initio description of the electronic and magnetic properties of both geometries, we qualitatively explain the difference in the magnetic susceptibilities of the two structures and theoretically calculate their easy and hard axes.

A Photoelectromagnetic 3D Metal‐Organic Framework from Flexible Tetraarylethylene‐Backboned Ligand and Dynamic Copper‐Based Coordination Chemistry

“…Unfortunately, the lack of X‐ray crystalline structures for HNU‐1/EA and HNU‐1/Δ systems precludes a further detailed model study for these interesting behaviors. [ 21 ]…”

Investigation of the exact spin channels in laser-induced spin dynamics in two mononuclear Cu(ii) complexes

“…Here, we use quantum chemical calculations to delve into the exact spin channels in our theoretical laser-induced, ultrafast spin–flip and spin-transfer scenarios in a structure, which we recently synthesized and analyzed. 32…”

Crystal-to-Crystal Transformation Caused by Cation Exchange and the Difference in Electrochemical Properties of Three Coordination Polymers

“…Solid-state structural transformation in a crystal-to crystal manner is an attractive phenomenon of the CPs. , The crystal-to-crystal transformations are usually used to construct the materials with distinctive physicochemical properties, and these transformation manners include UV light, − loss/uptake of solvent vapor, , temperature change, mechanical force, , and ion exchange. , These structural transformations are usually manifested by the changes in building units, coordination number, the geometry of the metal and component of the ligands, dimensionality and entanglement characteristics of the frameworks, and so on. The crystal-to-crystal transformation will cause changes in the physical properties of the complex, such as crystal color, magnetism, porosity, luminescence, catalysis, and proton conductivity. − The crystal-to-crystal transformation process was usually used to study the relationship between structure and nature because it can directly visualize the change in the molecular structure during the transformation process. , However, the studies of the influence of crystal-to-crystal transformations on proton conductivity in CPs have been reported rarely. ,, Li et al obtained a new homochiral.…”

“…25,26 These structural transformations are usually manifested by the changes in building units, coordination number, the geometry of the metal and component of the ligands, dimensionality and entanglement characteristics of the frameworks, and so on. The crystal-tocrystal transformation will cause changes in the physical properties of the complex, such as crystal color, 27 magnetism, 28 porosity, 29 luminescence, 30 catalysis, and proton conductivity. 31−33 The crystal-to-crystal transformation process was usually used to study the relationship between structure and nature because it can directly visualize the change in the molecular structure during the transformation process.…”