Synthetic Route of 4397-53-9, 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. 4397-53-9, Name is 4-Benzyloxybenzaldehyde, SMILES is C2=C(OCC1=CC=CC=C1)C=CC(=C2)C=O, belongs to isothiazole compound. In a article, author is Belen’kii, L. I., introduce new discover of the category.
Quantum-Chemical Investigation of Azoles 1. Alternative Electrophilic Substitution Mechanisms in 1,2-and 1,3-Azoles
Quantum-chemical calculations were performed for the molecular structures of 1,2-azoles (pyrazole, isoxazole, isothiazole), 1,3-azoles (imidazole, oxazole, thiazole), and the corresponding intermediates of electrophilic substitution reactions (with protons as the model electrophiles): azolium ions, bipolar ions (ylides/carbenes), cationic sigma-complexes, as well as activation energy values were calculated for the decomposition of ylides. The calculations were performed for gas phase and aqueous solutions according to the B3LYP method in a 6-31G(d) basis set, with corrections for the zero-point vibration energy. The solvation effects were taken into account by using the overlapping spheres model (IEFPCM). The results of the calculations explained some features of electrophilic substitution in azoles according to two alternative mechanisms: the classical addition-elimination with cationic sigma-complex intermediates, and the mechanism of elimination-addition that involves ylides (carbenes) as key intermediates.
Synthetic Route of 4397-53-9, Because enzymes can increase reaction rates by enormous factors and tend to be very specific, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 4397-53-9.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com