Metal-organic structures with formate and sulfate anions: Synthesis, crystallographic studies and hydrogen storage by PM7 and ONIOM

In Situ Transformed Cobalt Metal–Organic Framework Electrocatalysts for the Electrochemical Oxygen Evolution Reaction

“…It is known that DMF is hydrolyzed to formate and dimethylamine under high-temperature and basic conditions. 29,30 In the first trial compounds 1 and 2 came out from the mother liquor with large amounts of impurities. Thereafter we modified the synthetic procedure by avoiding the use of HF in the starting material, which resulted in the formation of pure orange rhombohedral-shaped crystals of compound 1 and clear red irregular crystals of compound 2 (Scheme 1).…”

“…The syntheses of compounds 1 and 2 are intriguing and out of the expectation of our original purpose, which was to synthesize a 2D framework of [C 8 H 8 CoF 2 N 4 ] by a solvothermal method using DMF as solvent and HF as the mineralizer. It is known that DMF is hydrolyzed to formate and dimethylamine under high-temperature and basic conditions. , In the first trial compounds 1 and 2 came out from the mother liquor with large amounts of impurities. Thereafter we modified the synthetic procedure by avoiding the use of HF in the starting material, which resulted in the formation of pure orange rhombohedral-shaped crystals of compound 1 and clear red irregular crystals of compound 2 (Scheme ).…”

Computational Simulation of a Three-Dimensional Mg-based Metal–Organic Framework as Nanoporous Anticancer Drug Carrier

“…In the pentanuclear secondary building units (SBUs) of MUT-8 , the Mg3 center lies on an inversion center and adopts an octahedral coordination geometry defined by four carboxylate-oxygen atoms from four different DBrTPA ligands in the equatorial plane and two μ 2 -oxo bridging oxygen atoms from two different formate ligands in axial positions (Figure a). The formate ion is the result of the hydrolysis of DMF in solvothermal conditions. − The Mg2 centers are in a six-coordinate octahedral environment being bonded to four oxygen atoms from four carboxylate groups of four DBrTPA ligands in the equatorial positions and a μ 2 -oxo bridging formate oxygen atom and the oxygen of a terminal DMF in the axial positions. The Mg1 centers also adopt distorted octahedral coordination geometry, indicated by three oxygen atoms from one chelating and one unidentate DBrTPA ligand, an oxygen atom from a μ coordination bridging bidentate formate ion and an oxygen atom from a terminal DMF molecule (Figure a).…”

Variations in the structural composition of pyrazole-3,5-dicarboxylato Cu(ii) complexes with 1,2-di(4-pyridyl)ethane synthesized under different conditions

“…Dimethylammonium cations are produced during the hydrolysis of DMF at high temperature. [45][46][47][48] Two μ 2 -bpa exhibit a trans conformation with C-CH 2 -CH 2 -C torsion angles of 180.0°and 178.3°. Furthermore, the intermolecular hydrogen bonding interaction between the pzdc 3− , bpa, lattice DMF molecule, and dimethylammonium ions and π-π stacking interactions between pyrazole rings with a Cg⋯Cg separation of 3.840(2) Å extend the 1D chain to a 3D supramolecular network (Fig.…”