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Details

Autor(en) / Beteiligte
Titel
Carbon dioxide uptake by [Cu(bpca)] + : synthesis, crystal structure, and magnetic properties of {[Na(H 2 O) 2 ][Cu 2 (bpca) 2 (CO 3 )(HCO 3 )]} n [Hbpca = bis(2-pyridylcarbonyl)amide]
Ist Teil von
  • New journal of chemistry, 2023-01, Vol.47 (3), p.1066-1075
Ort / Verlag
Cambridge: Royal Society of Chemistry
Erscheinungsjahr
2023
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
  • Herein we report on the preparation, spectroscopic and thermal characterization, structural study, and magnetic investigation of a new heterobimetallic coordination polymer (CP) of formula {[Na(H 2 O) 2 ][Cu 2 (bpca) 2 (CO 3 )(HCO 3 )]} n (1) [Hbpca = bis(2-pyridylcarbonyl)amide], which was isolated through the fixation of aerial carbon dioxide by the preformed [Cu(bpca)] + complex in basic water/DMSO solvent mixtures. Compound 1 is made up of neutral heterobimetallic zigzag chains growing parallel to the crystallographic c axis where carbonate, bicarbonate, and bpca anions act as bridges with regular alternation of a pair of [Cu(bpca)] + units and one [Na(H 2 O) 2 ] + fragment. The two crystallographically independent copper( ii ) ions (Cu1 and Cu2) are five-coordinate in somewhat distorted square pyramidal surroundings with three nitrogen atoms from the bpca ligand and either one bicarbonate-oxygen (Cu1) or a carbonate-oxygen (Cu2) in the basal plane and a shared carbonate-oxygen atom (Cu1 and Cu2) in the apical position. Each sodium( i ) ion is also five-coordinate in a distorted trigonal bipyramidal environment, with two oxygen atoms from a bpca ligand and a water molecule building the trigonal plane and a bicarbonate-oxygen and another water molecule in the axial sites. The intrachain copper–copper separation across the bridging carbonate is 4.109(1) Å. The cryomagnetic study of 1 reveals the occurrence of a weak ferromagnetic interaction between the copper(II) ions through the bridging carbonate [ J = +0.17(4) cm −1 , the spin Hamiltonian being defined as H = −J S Cu1 · S Cu2 ]. Density functional theory (DFT) calculations on the [{Cu(bpca)} 2 (μ-CO 3 )] fragment of 1 in the gas phase and solid state were used to estimate the magnetic coupling constant ( J = +0.42 cm −1 ) and to describe the electronic structure and magnetic topology of the system.

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