Browsing by Author "Jasiński, Radomir"
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Item Molecular mechanism of Diels-Alder reaction between cyclopentadiene and (E)-3,3,3-trichloro-1-nitropropene-1 in the light of B3LYP/6-31g(d) calculations(Видавництво Львівської політехніки, 2012) Jasiński, RadomirItem Quantumchemical study of the [2+3] cycloaddition of nitroethene with (Z)-C,N-diphenylnitrone(Видавництво Львівської політехніки, 2011) Jasiński, Radomir; Jasińska, Ewa; Mikulska, MariaGlobal and local reactivity indexes indicate polar character of the [2+3] cycloaddition of nitroethene to (Z)-C,Ndiphenylnitrone. The regioselectivity of these reaction is determined by the attack of oxygen-centered nucleophilic site of the nitrone on b-carbon atom in nitroethene. This is confirmed by B3LYP/6-31G(d) simulations of the reaction pathways.Item Мolecular mechanism of Diels-Alder reaction between cyclopentadiene and E-2-arylnitroethenes in the light of DFT computational study(Видавництво Львівської політехніки, 2011) Socha, Jan; Jasiński, Radomir; Barański, AndrzejThe mechanism of the Diels-Alder reaction between cyclopentadiene and E-2-arylnitroethenes were examined using the B3LYP/6-31G(d) (PCM) algorithm. It was found, that on both, competition paths, the reaction proceeds according to a one-step mechanism.