Ma, Yuan published the artcileTheoretical study on the formation mechanisms, dynamics and the effective catalysis of the nitrophenols, Category: alcohols-buliding-blocks, the publication is ChemistrySelect (2018), 3(36), 10188-10197, database is CAplus.
The hydrogen abstraction reactions of mono-substituted phenols and nitrogen dioxide may be the sources of HONO and phenoxy radical. Further addition reaction of NO2 and phenoxy radical can form 2-nitrophenol (2-NP) and 4-nitrophenol (4-NP). The specific formation mechanisms and dynamics of NPs have drawn significant attention in recent days. The promoted reaction mechanisms by water, phenol and intermediate have also been studied. Compared with the naked reaction, the catalytic pathways can reduce the energy barrier from 48.40 kcal/mol to 18.23, 23.03 and 18.87 kcal/mol to form 2-NP, resp. Water mols. are the most effective catalysts, and the energy barrier could be further reduced to 8.20 kcal/mol when three water mols. are participating in the reaction. Water mols. can not only promote the formation of 4-NP, but also simplify the reaction steps. In general, the water mols. serve as catalysts in the formation of NPs. The rate constants of 2-NP and its hydrates have been predicted. The results are listed as follows: k2-NP =3.82×10-13; k2-NP-1W =2.43×10-7; k2-NP-2W =3.39×10-4 cm3mol.-1s-1. The rate constants of mono-substituted phenols (methylamino phenol, aminophenol and hydroquinone) and NO2 are also predicted by the traditional transitional state theory and variational transition state theory using the B3LYP/6-311++G(3df,3pd)//6-311++G(d). For the most dominant path, the rate constants for o/m/p-methylaminophenol are 1.91×10-14, 4.28×10-20 and 8.78×10-15 cm3mol.-1s-1, resp.
ChemistrySelect published new progress about 14703-69-6. 14703-69-6 belongs to alcohols-buliding-blocks, auxiliary class Amine,Benzene,Phenol, name is 3-(Methylamino)phenol, and the molecular formula is C7H9NO, Category: alcohols-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Alcohol,
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