Chemical engineers work across a number of sectors, processes differ within each of these areas, but chemistry and chemical engineering roles are found throughout, creation and manufacturing process of chemical products and materials. 104-66-5, Name is 1,2-Diphenoxyethane, molecular formula is C14H14O2, belongs to isothiazole compound. In a document, author is Belen’kii, L. I., introduce the new discover, Synthetic Route of 104-66-5.
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.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com