Rabbani S M Gulam, Achazi Andreas J, Miró Pere
Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States.
Inorg Chem. 2021 May 17;60(10):7262-7268. doi: 10.1021/acs.inorgchem.1c00337. Epub 2021 Apr 23.
The synthesis of novel tunable electroactive species remains a key challenge for a wide range of chemical applications such as redox catalysis, energy storage, and optoelectronics. In recent years, polyoxovanadate (POV) alkoxide clusters have emerged as a new class of compounds with highly promising electrochemical applications. However, our knowledge of the formation pathways of POV alkoxides is rather limited. Understanding the speciation of POV alkoxides is fundamental for controlling and manipulating the evolution of transient species during their nucleation and therefore tuning the properties of the final product. Here, we present a computational study of the nucleation pathways of a mixed-valent [(VVO)(O)(O-CH)] POV alkoxide cluster in the absence of reducing agents other than methanol.
新型可调谐电活性物种的合成仍然是氧化还原催化、能量存储和光电子学等广泛化学应用中的关键挑战。近年来，多钒酸盐（POV）醇盐簇作为一类具有高度电化学应用前景的新型化合物出现。然而，我们对POV醇盐形成途径的了解相当有限。了解POV醇盐的物种形成对于控制和操纵瞬态物种在成核过程中的演变从而调节最终产物的性质至关重要。在此，我们展示了在除甲醇外无还原剂的情况下，对一种混合价态[(VVO)(O)(O-CH)] POV醇盐簇成核途径的计算研究。
