In 2022,Drosou, Maria; Mitsopoulou, Christiana A.; Orio, Maylis; Pantazis, Dimitrios A. published an article in Magnetochemistry. The title of the article was 《EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory》.HPLC of Formula: 13395-16-9 The author mentioned the following in the article:
Computational ESR (EPR) spectroscopy is an important field of applied quantum chem. that contributes greatly to connecting spectroscopic observations with the fundamental description of electronic structure for open-shell mols. However, not all EPR parameters can be predicted accurately and reliably for all chem. systems. Among transition metal ions, Cu(II) centers in inorganic chem. and biol., and their associated EPR properties such as hyperfine coupling and g-tensors, pose exceptional difficulties for all levels of quantum chem. In the present work, we approach the problem of Cu(II) g-tensor calculations using double-hybrid d. functional theory (DHDFT). Using a reference set of 18 structurally and spectroscopically characterized Cu(II) complexes, we evaluate a wide range of modern double-hybrid d. functionals (DHDFs) that have not been applied previously to this problem. Our results suggest that the current generation of DHDFs consistently and systematically outperform other computational approaches. The B2GP-PLYP and PBE0-DH functionals are singled out as the best DHDFs on average for the prediction of Cu(II) g-tensors. The performance of the different functionals is discussed and suggestions are made for practical applications and future methodol. developments. The experimental part of the paper was very detailed, including the reaction process of Bis(acetylacetone)copper(cas: 13395-16-9HPLC of Formula: 13395-16-9)
Bis(acetylacetone)copper(cas: 13395-16-9) catalyzes coupling and carbene transfer reactions. Metal acetylacetonates are used as catalysts for polymerization of olefins and transesterification. HPLC of Formula: 13395-16-9
Referemce:
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”