New discoveries in chemical research and development in 2021, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C–H bond functionalisation has revolutionised modern synthetic chemistry. 613-33-2, Name is 4,4′-Dimethyldiphenyl, SMILES is CC1=CC=C(C2=CC=C(C)C=C2)C=C1, in an article , author is Emamian, Saeed Reza, once mentioned of 613-33-2, Recommanded Product: 613-33-2.
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