Computed Properties of C6H4N2In 2020 ,《Pyridine-Diketopyrrolopyrrole-Based Novel Metal-Free Visible-Light Organophotoredox Catalyst for Atom-Transfer Radical Polymerization》 appeared in Journal of Physical Chemistry A. The author of the article were Yang, Long; Huang, Yujie; Peng, Yuting; Liu, Fei; Zhang, Qingchun; He, Huichao; Wang, Jun; Jiang, Long; Zhou, Yong. The article conveys some information:
In the field of electronics, organocatalysts are in high demand for use in the synthesis of clean polymers using solar radiation rather than potentially contaminating metals. Combining theor. design, simulation, and experiments, this work presents a novel, pyridine-diketopyrrolopyrrole (P-DPP)-based metal-free visible-light organophotoredox catalyst (P-DPP). It is effective in the photocontrolled organocatalytic atom-transfer radical polymerization (O-ATRP) of Me methacrylate (MMA) and styrene. The use of this catalyst and white light-emitting diode (LED) irradiation produces polymers with a crosslinked feature. In O-ATRP, the P-DPP catalyst has an oxidative quenching catalytic mechanism with an excited-state reductive potential of -1.8 V, fluorescence lifetime of 7.5 ns, and radical-cation oxidative potential of 0.45 V. Through mol. simulation, we found that the adjacent pyridine group is key to reducing the alkyl halide initiator and generating radicals, while the diketopyrrolopyrrole core stabilizes the triplet state of the catalyst through intramol. charge transfer. The findings related to this novel photoredox catalyst will aid in the search for much more effective organophotoredox catalysts for use in controlled radical polymerization They will also be of value in the fields of polymer chem. and physics and in various applications. The experimental process involved the reaction of 4-Cyanopyridine(cas: 100-48-1Computed Properties of C6H4N2)
4-Cyanopyridine(cas: 100-48-1) belongs to pyridine. The basicity and metallophilic high donor number of these π-deficient systems has long favored them as ligands in metal catalysis. The last decade saw pyridine assume a stronger role as functional group for directed C–H oxidation/activation.Computed Properties of C6H4N2