Reference of 121-89-1, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C¨CH bond functionalisation has revolutionised modern synthetic chemistry. 121-89-1, Name is 3′-Nitroacetophenone, SMILES is CC(C1=CC=CC([N+]([O-])=O)=C1)=O, belongs to isothiazole compound. In a article, author is Emamian, Saeed Reza, introduce new discover of the category.
Theoretical Study of Kinetics and Thermodynamics of Hetero Diels-Alder Reaction of Thiazole and Isothiazol with Thiophene-2,5-dione
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.
Reference of 121-89-1, Consequently, the presence of a catalyst will permit a system to reach equilibrium more quickly, but it has no effect on the position of the equilibrium as reflected in the value of its equilibrium constant.I hope my blog about 121-89-1 is helpful to your research.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com