Recommanded Product: 2,3,4,5,6-Pentafluoroaniline, Modeling chemical reactions helps engineers virtually understand the chemistry, optimal size and design of the system, and how it interacts with other physics that may come into play. 771-60-8, Name is 2,3,4,5,6-Pentafluoroaniline, SMILES is NC1=C(F)C(F)=C(F)C(F)=C1F, belongs to isothiazole compound. In a article, author is Rajaeian, Elahe, introduce new discover of the category.
The 1,3-dipolar cycloaddition reactions also known as the Huisgen cycloaddition are one of the most widely used and versatile preparative methods in hetro-cyclic chemistry. In this study, the reactivity and strain energy effect of the simple cycloalkynes with substituted Nitrile sulfides R-CNS (R = H, CH3, Ph and Ph(CH3)(3)) will be discussed in light of computational studies using DFT methods (B3LYP/6-31G*). The investigation of the structured properties, theoretical thermodynamic and kinetic data of the reactions in 298 K will be presented. The results show increase in the Delta G* by increasing the ring size and decreasing the strain energy of cycloalkynes. Also, the rate constants and the free energy changes in reactions increase as the size of the ring decreases. The relationships of the deviation of the internal bond angle (DIBA, in degrees), pi-strain (S pi) (in kcal mol(-1)), the bond angle of Csp(3)-C C (theta degrees) and Delta G(#)(kcal mol(-1)) for the series of cycloalkynes I-1 to I-4 have investigated.
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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com