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transalkylation
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The First Category of Organic Cation-Cation Cluster, A DFT Study and Synthesis of Thiazolidinedione, Rhodanine and S-Transalkylation of Dithiocarbamates
, M.Sc. Thesis Sharif University of Technology ; Saidi, Mohammad Reza (Supervisor) ; Fattahi, Alireza (Supervisor)
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...