Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 16606-55-6, Name is (R)-4-Methyl-1,3-dioxolan-2-one, molecular formula is C4H6O3. In an article, author is Devi, Shougaijam Premila,once mentioned of 16606-55-6, Recommanded Product: 16606-55-6.
Metal-catalyzed aziridination of alkenes by organic azides: a mechanistic DFT investigation
The DFT B3LYP/6-31G(d,p) approach is used to study alkene aziridination by azides through catalyzed routes involving a metal nitrenoid intermediate. The catalysts studied are copper(II) triflate, cobalt(II) porphin, and ruthenium(II) porphin. Three azides RN3 (R = H, Me, and Ac) react with alkene substrates in the presence of these catalysts leading to aziridine formation by a two-step catalyzed mechanism. The azide reacts with the catalyst in Step I to first form a metal nitrenoid via transition state TS1. The Ru(porph) catalyst is particularly effective for Step I. Then, the metal nitrenoid adds to alkene through Step II via TS2 giving the aziridine, the metal catalyst, and N-2. Cu(trfl)(2) is most effective as a catalyst for Step II. The facility order H > Me > Ac (with respect to the azide R group) holds for Step I and the reverse order for Step II. MP2 results on some select minima for Step II largely reproduce the DFT trends. Transition states TS1 and TS2 are characterized as being early or late in good accord with the Hammond postulate.
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Reference:
Copper catalysis in organic synthesis – NCBI,
,Special Issue “Fundamentals and Applications of Copper-Based Catalysts”