Chemical Research Letters, April 2021. Healthcare careers for chemists are once again largely based in laboratories, although increasingly there is opportunity to work at the point of care, helping with patient investigation. 4397-53-9, Name is 4-Benzyloxybenzaldehyde, molecular formula is C14H12O2, Related Products of 4397-53-9, belongs to isothiazole compound, is a common compound. In a patnet, author is Belen’kii, L. I., once mentioned the new application about 4397-53-9.
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.
Related Products of 4397-53-9, Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. I hope my blog about 4397-53-9 is helpful to your research.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com