The First Category of Organic Cation-Cation Cluster, A DFT Study and Synthesis of Thiazolidinedione, Rhodanine and S-Transalkylation of Dithiocarbamates

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Shokri, Alireza | 2009

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 39467 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Saidi, Mohammad Reza; Fattahi, Alireza
Abstract:
In this study, using the B3LYP/6-3111++g(d,p) computational level, we have explored the possibility of formation of some organic and bioorganic cation-cation clusters (CCC) in the absence of any anionic stabilizing species. Furthermore, we have shown the existence of a barrier energy for exothermic dissociation of these clusters. Herein, we have selected some biomolecules such as the chloroquine (CQ) antimalarial drug . The selected molecules possess the basic sites and can function as both hydrogen bond donors and acceptors. Also, a facile and direct synthetic route toward the rhodanine derivatives and thiazolidine-2,4-diones via a three-component coupling of carbon disulfide, primary amines, and bromomethyl acetate under solvent-free conditions or in water is reported, respectively. The reaction of carbon disulfide with primary amines in the presence of bromomethyl acetate produced spontaneously at room temperature under solvent-free conditions or in aqueous media within a few hours at 80-100 oC. The transalkylation of dithiocarbamates under catalyst-free conditions in acetonitrile at 60-80 oC was investigated
Keywords:
Density Functional Theory (DFT) ; Cation-Cation Cluster ; Rhodanine ; Thiazolidindione ; Transalkylation

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