New Advances in Chemical Research in 2021. Category: isothiazole, You could be based in a university, combining chemical research with teaching; in a pharmaceutical company, working on developing and trialing new drugs; helping to ensure national healthcare provision keeps pace with new discoveries. 613-33-2, Name is 4,4′-Dimethyldiphenyl, SMILES is CC1=CC=C(C2=CC=C(C)C=C2)C=C1, belongs to isothiazole compound. In a article, author is Emamian, Saeed Reza, introduce new discover of the category.
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