Electric Literature of 583-55-1, As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 583-55-1, Name is 1-Bromo-2-iodobenzene, SMILES is IC1=CC=CC=C1Br, belongs to benzoxazole compound. In a article, author is Zhang, Huimin, introduce new discover of the category.
A density functional theory study on mechanism and substituent effects of a base-free and catalyst-free synthesis of functionalized dihydrobenzoxazoles
The reaction mechanism and the substituent effects of a base-free and catalyst-free synthesis of functionalized dihydrobenzoxazole have been investigated in detail by using the density functional theory (DFT) method. The calculated results reveal that the whole reaction should occur through three processes, and the initial intramolecular nucleophilic attack reaction is the rate-determining step. The possibility to afford crossover reaction products has been carefully excluded based on the extremely high barrier, which is well-consistent with the experimental results that the crossover products cannot be observed. The substituent effects have been studied through exploring the correlation of the experimental yields and the theoretically predicted barriers, which proves that the more electron-donating substituents of the imine should be more beneficial to the occurrence of the reaction.
Electric Literature of 583-55-1, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 583-55-1.
Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem