New Advances in Chemical Research in 2021. Reactions catalyzed within inorganic and organic materials and at electrochemical interfaces commonly occur at high coverage , causing turnover rates to depend strongly on interfacial structure. 272786-64-8, Name is 2-((4-Fluorophenyl)sulfonyl)hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one, molecular formula is , belongs to pyrrolines compound. In a document, author is Pankratov, AN, Recommanded Product: 2-((4-Fluorophenyl)sulfonyl)hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one.
Tautomerism and regioselectivity of the protonation of 2-pyrrolidone. Stereoselectivity of complexation between palladium(II), chloride ion, and 2-pyrrolidone
According to the AM1, PM3, HF/6-31G(d,p), and MP2/6-31G(d,p)//HF/6-31G(d,p) calculations, it is the lactam tautomer of 2-pyrrolidone that is thermodynamically most stable in both the gas phase and an aqueous solution. Analysis of the PM3 data with consideration of the medium showed that the tautomeric equilibrium of 2-pyrrolidone (pyrroline-2-ol) in aqueous solution is shifted to the lactim form, which thus can be involved in complexation with palladium(II). 2-Pyrrolidone was found to be protonated at the O atom in both the gas phase and aqueous solution, in agreement with the concept of the mesomeric displacement of the electron density in the amide fragment. The aqueous medium stabilizes the lactim tautomer of 2-pyrrolidone more strongly than the lactam tautomer and the O-protonated cyclic amide than the N-protonated one. The stereoselectivity of complexation between palladium(II), chloride ion, and pyrroline-2-ol was explained. The initially formed tetragonal-pyramidal adduct with an axial organic ligand undergoes rearrangement into an intermediate with an extra axial Cl atom, which is a precursor of the cis-product. The thermodynamically less stable cis-isomer of the complex [PdCl2(pyrrolin-2-ol)(2)] is formed from the thermodynamically most favorable intermediate in associative nucleophilic substitution. At the supramolecular level, the cis-product can be stabilized by intermolecular dipole-dipole association in the crystal.
The potential utility of systematic synthetic strategy will be applicable to efficient generations of chemical libraries of compounds to find ‘hit’ molecules. In my other articles, you can also check out more blogs about 272786-64-8. Recommanded Product: 2-((4-Fluorophenyl)sulfonyl)hexahydropyrrolo[1,2-a]pyrazin-6(2H)-one.
Reference:
Pyrroline – Wikipedia,
,1-Pyrroline | C4H7N – PubChem