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Mohammad Zakarianezhad Hamid Reza Masoodi Motahare Shool 《Phosphorus, sulfur, and silicon and the related elements》2016,191(7):1063-1068
A stepwise reaction mechanism between triphenylphosphine 1 and dialkyl acetylenedicarboxylates 2 in the presence of a SH-acid, such as 2-aminothiophenol 3, has been investigated theoretically with B3LYP method using 6-311++G(d,p) basis set. Potential energies of all structures participating along the reaction path have been evaluated. For all the reactions investigated, the first step was recognized to be the rate-determining step. Quantum mechanical calculations clarified the existence of reaction product as a mixture of two E- or Z-geometrical isomers, and indicate which one of them represents the major form. The effect of subsituated alkyl groups on the potential energy surfaces was investigated. Also, the natural bond orbital method was applied for better understanding the molecular interactions. 相似文献
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Further Insight into the Mechanism of the Novel Multicomponent Reactions Involving Isoquinoline and Dimethyl Acetylenedicarboxylate in the Presence of 3‐Methylindole: Theoretical and Experimental Approach
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The kinetics of the reactions among isoquinoline, dimethyl acetylenedicarboxylate, and 3‐methyl indole (as NH‐acid) was studied using UV spectrophotometry. The overall rate constant (kov) was evaluated from the slope of the plot of kobs versus reactant concentration. A large deal of useful information was obtained from the study of the effects of solvent, temperature, and reactants and concentration on the reaction rates. Based on experimental data and theoretical concepts, the reaction's first step (k1) was recognized as the rate‐determining step. Theoretical studies were performed to evaluate potential energy surfaces of all components participated in the reaction mechanism. Furthermore, the proposed mechanism was confirmed by the obtained results. The probable reaction path and product configuration were suggested based upon the theoretical results. 相似文献
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Zakarianezhad Mohammad Makiabadi Batoul Habibi-Khorassani Sayyed Mostafa Shool Motahareh Eslamlou Masoomeh 《Research on Chemical Intermediates》2018,44(4):2653-2665
Research on Chemical Intermediates - The mechanism of the multicomponent reaction between tert-butyl isocyanide and dimethyl acetylenedicarboxylate in presence of ethanethiol and thiophenol (as... 相似文献
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