Chemistry can be defined as the study of matter and the changes it undergoes. You¡¯ll sometimes hear it called the central science because it is the connection between physics and all the other sciences, starting with biology. 1896-62-4, Name is (E)-4-Phenylbut-3-en-2-one, molecular formula is , belongs to isothiazole compound. In a document, author is Rajaeian, Elahe, Category: isothiazole.
Theoretical Calculation of Thermodynamic and Kinetic Quantities for 1,3 Dipolar Cycloaddition Reactions Between Nitrile Sulfides R-CNS (R = H, CH3, Ph and Ph(CH3)(3)) with 7-10 Membered Simple Cycloalkynes
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.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 1896-62-4, in my other articles. Category: isothiazole.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com