New Advances in Chemical Research, April 2021. Related Products of 104-66-5, Having gained chemical understanding at molecular level, chemistry graduates may choose to apply this knowledge in almost unlimited ways, as it can be used to analyze all matter and therefore our entire environment.104-66-5, Name is 1,2-Diphenoxyethane, SMILES is C1(OCCOC2=CC=CC=C2)=CC=CC=C1, belongs to isothiazole compound. In a article, author is Belen’kii, L. I., introduce new discover of the category.
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 104-66-5, Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data.I hope my blog about 104-66-5 is helpful to your research.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com