COA of Formula: C10H16CuO4In 2020 ,《Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate》 was published in Journal of Physical Chemistry Letters. The article was written by Maul, Jefferson; Ongari, Daniele; Moosavi, Seyed Mohamad; Smit, Berend; Erba, Alessandro. The article contains the following contents:
A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mech. calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodol. relies on the simultaneous description of structural changes induced by thermal expansion and strain. The complete thermoelastic response of the mech. flexible metal-organic Cu(II) acetylacetonate crystal is determined and discussed in the temperature range 0-300 K. The elastic moduli do not just shrink with temperature but they do so anisotropically. The present results clearly indicate the need for an explicit account of thermal effects in the simulation of mech. properties of elastically flexible organic materials. Indeed, predictions from standard static calculations on this flexible metal-organic crystal are off by up to 100%. In the experiment, the researchers used many compounds, for example, Bis(acetylacetone)copper(cas: 13395-16-9COA of Formula: C10H16CuO4)
Bis(acetylacetone)copper(cas: 13395-16-9) is used as PVC stabilizer, and curing agents for epoxy resins, acrylic adhesives and silicone rubbers. It is also used as solvents, lubricant additives, paint drier, and pesticides.COA of Formula: C10H16CuO4
Referemce:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”