Theoretical study on the mechanism of stable phosphorus ylides derived from 5-aminoindazole in the presence of different dialkyl acetyelenedicarboxylates
Journal Title: Iranian Chemical Communication - Year 2017, Vol 5, Issue 3
Abstract
In the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of NH-acid, such as 5-aminoindazole 3 were investigated theoretically. Quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. The first step of all reactions was recognized as a rate-determining step in the reaction mechanism. All the possible structures partipated on the reaction coordinate were well predicted. Quantum mechanical calculations were clarified how the ylides exist in solution as a mixture of two geometrical isomers (Z- and E-) as a minor or major forms.
Authors and Affiliations
Mohammad Zakarianezhad, Motahare Shool, Batool Makiabadi
Keywords
Related Articles
- EP ID EP260249
- DOI -
- Views 106
- Downloads 0
Investigation of quality of storage dam ilam, identify of pollutant resources and pollutants attitude
ABSTRACT: Water quality of dam storage is highly affected by upstream environment and basin. Regarding other conducted studies, there exist various reasons such as some studies and general monitoring of dams which cause...
Quantitative structure-activity relationship (QSAR) study of CCR2b receptor inhibitors using SW-MLR and GA-MLR approaches
In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise mul...
Nickel ferrite as a recyclable nanocatalyst for synthesis of novel highly substituted 1,4-dihydropyrano[2,3-c]pyrazole derivatives
Highly substituted 1,4-dihydropyrano[2,3-c]pyrazole derivatives were synthesized by four-component reaction of aromatic aldehydes, malononitrile, ethyl acetoacetate and various phenylhydrazine, using nickel ferrite as a...
(Carboxy-3-oxopropylamino)-3-propylsilylcellulose as a novel organocatalyst for the synthesis of coumarin derivatives under solvent-free conditions
In this research, (Carboxy-3-oxopropylamino)-3-propylsilylcellulose (COPAPSC) as an organocatalyst, has been synthesized by grafting of succinic anhydride on the NH2-modified cellulose (cellulose functionalized with 3- a...
Ammonium nitrate as an efficient and green reagent for the oxidation of alcohols into their corresponding carbonyl compounds in the presence of heteropoly acids
Simple, cheap and green protocol for effective conversion of alcohols to corresponding carbonyl compounds in the presence of H14[NaP5W30O110] and ammonium nitrate is reported. The products were characterized by FT-IR and...