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A theoretical study of hydrotreatment of the oxolane molecule without a catalyst and in the presence of a catalyst is performed by numerical DFT/B3LYP methods with 6-31G(d) and LanL2DZ basis sets. The catalyst used in this study is tungsten disulfide (WS2) which is modeled by a three anionic vacancy site WS3H+3. Hydrogenolysis of the oxolane molecule under hydrogen pressure is simulated through two...
Data on three mechanisms of aromatic electrophilic substitution in azole series have been presented. First of them is similar to an ordinary addition–elimination mechanism including the formation of a cationic σ-complex (Wheland intermediate). The second mechanism is realized according to the elimination–addition scheme and includes a protonation or a formation of a complex on the “pyridine” N atom,...
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