Chemistry graduates have much scope to use their knowledge in a range of research sectors, including roles within chemical engineering, chemical and related industries, healthcare and more. 121-89-1, Name is 3′-Nitroacetophenone, molecular formula is C8H7NO3, Related Products of 121-89-1, belongs to isothiazole compound, is a common compound. In a patnet, author is Emamian, Saeed Reza, once mentioned the new application about 121-89-1.
DFT methods have been used to study the hetero Diels-Alder reaction of thiazole and isothiazole with thiophen-2,5-dione. The thermodynamic and kinetic parameters were calculated. The relative stabilities of the transition structures corresponding to the endo/exo stereoisomers have been rationalized on the basis of the secondary molecular orbital interactions. NBO analysis was carried out to calculate the synchronicity index. It was shown that all reactions are synchronous. A HOMO-LUMO energy gap shows both reactions are normal electron demand.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com