A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, molecular formula is C8H5F3O2. In an article, author is Rodriguez-Jimenez, Santiago,once mentioned of 455-24-3, Application In Synthesis of 4-(Trifluoromethyl)benzoic acid.
A Simple Method of Predicting Spin State in Solution
A simple method, using density functional theory (DFT), of predicting spin-state in advance of synthesis is reported. Specifically, an excellent correlation is observed between the switching temperatures (T-1/2) in CDCl3 solution of five spin-crossover (SCO)-active [Fe-II(L-azine)(2)(NCBH3)(2)] complexes and the DFT-calculated (and observed) N-15 NMR chemical shift (delta(NA)) of the five different azine-substituted 1,2,4-triazole ligands employed, L-azine = 4-(4-methylphenyl)-3-pheny1-5-(azine)-1,2,4-triazole, where azine = pyridine, pyridazine, 4-pyrimidine, pyrazine, and 2-pyrimidine. To test the generality of this finding, DFT was also employed, to readily predict the delta(NA) values for a family of 16 literature ligands, known as bpp(X,Y) [X,Y-substituted 2,6-(pyrazol-1-yl)pyridines], which have produced 16 SCO-active [Fe-II(bpp(X,Y))(2)](Z)(2) complexes (Z = BF4 or in one case PF6) in (CD3)(2)CO solution: again an excellent correlation was found between the computed delta(NA) and the observed T-1/2. These correlations represent a key advance in the field, as they allow a simple DFT calculation on a modified ligand to be used to reliably predict, before synthesis of the ligand or complex, the T-1/2 that would result from that modification. Achieving such easily predictable tuning of T-1/2, and hence of spin-state, is a significant step forward in the field of SCO and also has big implications in many other fields in which spin-state is key, including catalysis, metallo-enzyme modeling studies, and host-guest chemistry.
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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem