One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, Recommanded Product: 288-14-2, such as the rate of change in the concentration of reactants or products with time.In a article, mentioned the application of 288-14-2, Name is Isoxazole, molecular formula is C3H3NO
A theoretical study was performed on the [3+2] cycloaddition (32CA) reaction of benzonitrile oxide, BNO 4, toward phenyl SF5-acetylene, PAC 5, in the presence of tetrahydrofuran (THF) at the DFT-B3LYP/6-31G?level. Calculated relative Gibbs free energies indicate that the studied 32CA reaction takes place via a complete C1C4 regioselective channel passing through TS1 affording the unique formal [3+2] cycloadduct CA1 observed experimentally. While based on the calculated Parr functions on the interacting sites of reagents this cycloaddition should proceed via energetically unfavorable C1C5 channel passing through TS2, a natural steric analysis evidently showed that destabilizing repulsion effects, rather than the electronic ones, are responsible for the complete C1C4 regioselective fashion provided by the considered 32CA reaction. An ELF topological analysis of the bonding changes along this 32CA reaction supports a non-concerted two-stage one-step molecular mechanism in which the formation of second O3C5 single bond takes place when the formation of first C1C4 one is almost complete.
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Reference：
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem