So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Acosta-Silva, Carles; Bertran, Joan; Branchadell, Vicenc; Oliva, Antoni researched the compound: 1,2-Benzisoxazole( cas:271-95-4 ).Related Products of 271-95-4.They published the article 《Kemp Elimination Reaction Catalyzed by Electric Fields》 about this compound( cas:271-95-4 ) in ChemPhysChem. Keywords: benzisoxazole Kemp elimination mechanism elec field effect atomic charge; Kemp elimination reaction; de novo enzyme design; external oriented fields; solvent model based on density; solvent reaction field. We’ll tell you more about this compound (cas:271-95-4).
The Kemp elimination reaction is the most widely used in the de novo design of new enzymes. The effect of two different kinds of elec. fields in the reactions of acetate as a base with benzisoxazole and 5-nitrobenzisoxazole as substrates have been theor. studied. The effect of the solvent reaction field has been calculated using the SMD continuum model for several solvents; we have shown that solvents inhibit both reactions, the decrease of the reaction rate being larger as far as the dielec. constant is increased. The diminution of the reaction rate is especially remarkable between aprotic organic solvents and protic solvents as water, the electrostatic term of the hydrogen bonds being the main factor for the large inhibitory effect of water. The presence of an external elec. field oriented in the direction of the charge transfer (z axis) increases it and, so, the reaction rate. In the reaction of the nitro compound, if the elec. field is oriented in an orthogonal direction (x axis) the charge transfer to the NO2 group is favored and there is a subsequent increase of the reaction rate. However, this increase is smaller than the one produced by the field in the z axis. It is worthwhile mentioning that one of the main effects of external elec. fields of intermediate intensity is the reorientation of the reactants. Finally, the implications of our results in the de novo design of enzymes are discussed.
In addition to the literature in the link below, there is a lot of literature about this compound(1,2-Benzisoxazole)Related Products of 271-95-4, illustrating the importance and wide applicability of this compound(271-95-4).
Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI