Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation was written by Meza-Chincha, Ana-Lucia;Lindner, Joachim O.;Schindler, Dorothee;Schmidt, David;Krause, Ana-Maria;Roehr, Merle I. S.;Mitric, Roland;Wuerthner, Frank. And the article was included in Chemical Science in 2020.Computed Properties of C5H3BrFN This article mentions the following:
Herein we report a broad series of new trinuclear supramol. Ru(bda) macrocycles bearing different substituents at the axial or equatorial ligands which enabled investigation of substituent effects on the catalytic activities in chem. and photocatalytic water oxidation Our detailed investigations revealed that the activities of these functionalized macrocycles in water oxidation are significantly affected by the position at which the substituents were introduced. Interestingly, this effect could not be explained based on the redox properties of the catalysts since these are not markedly influenced by the functionalization of the ligands. Instead, detailed investigations by X-ray crystal structure anal. and theor. simulations showed that conformational changes imparted by the substituents are responsible for the variation of catalytic activities of the Ru macrocycles. For the first time, macrocyclic structure of this class of water oxidation catalysts is unequivocally confirmed and exptl. indication for a hydrogen-bonded water network present in the cavity of the macrocycles is provided by crystal structure anal. We ascribe the high catalytic efficiency of our Ru(bda) macrocycles to cooperative proton abstractions facilitated by such a network of preorganized water mols. in their cavity, which is reminiscent of catalytic activities of enzymes at active sites. In the experiment, the researchers used many compounds, for example, 3-Bromo-4-fluoropyridine (cas: 116922-60-2Computed Properties of C5H3BrFN).
3-Bromo-4-fluoropyridine (cas: 116922-60-2) belongs to pyridine derivatives. In contrast to benzene, Pyridine’s electron density is not evenly distributed over the ring, reflecting the negative inductive effect of the nitrogen atom. One of the examples of pyridines is the well-known alkaloid lithoprimidine, which is an A3 adenosine receptor antagonist and N,N-dimethylaminopyridine (DMAP) analog, commonly used in organic synthesis.Computed Properties of C5H3BrFN