Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 5232-99-5, Name is Ethyl 2-cyano-3,3-diphenylacrylate, molecular formula is C18H15NO2, belongs to Triazoles compound. In a document, author is Fizer, Maksym, introduce the new discover, Category: Triazoles.
Identifying and explaining the regioselectivity of alkylation of 1,2,4-triazole-3-thiones using NMR, GIAO and DFT methods
The regioselectivity of the alkylation of four 1,2,4-triazole-3-thiones with eight different organic halides was determined by the comparison of experimentally observed NMR chemical shifts of the product molecules to those predicted by density functional theory (DFT) calculations via gage independent atomic orbital (GIAO) method. The combination of the employed reactants resulted in ten different model alkylated triazoles, seven of which are new and not previously described. The reaction was performed in neutral and alkaline medium with the observation that S-alkylation occurs selectively and with slightly lower yields under neutral conditions. Highest occupied molecular orbitals, electron localization function, electrophilic Fukui function, and different types of partial charges were considered as reactivity descriptors to reveal the observed regioselectivity and to explain the structure of synthesized products. In conclusion, the comparison of the chemical shifts of H-1 and C-13 NMR of the alpha-methylene group of the products with those calculated by incorporating the GIAO DFT-computed isotropic chemical shielding gives an approach for the correct and reliable determination of the site of alkylation as the S-atom of the synthesized S-alkylated 1,2,4-triazoles. (C) 2020 Elsevier B.V. All rights reserved.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about 5232-99-5. Category: Triazoles.