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Quantum chemical studies for some thiazolidinone derivatives using density functional theory
B3LYP/6-311G++(d, p) calculations have been carried out to study the structural and chemical properties of thioazilinone derivatives. The optimized molecular geometry of these derivative molecules are compared with the synthesized results of Mushtaque et al. The calculated results show that the density functional theory (DFT) can well reproduce the structure of the title compounds. Highest occupied-Lowest unoccupied molecular orbital (HOMO?LUMO) gap of the derivatives molecules are comparatively smaller then bare thiazolidinone. Natural bond orbital analysis for these title molecules shows strong delocalization of lone pair electrons from N, S, and O to the chemical bonds associated with central thiazolidinonering. The infrared intensites are calculated to compare with the FT-IR observation reported by Mushtaque et al. The experimental UV-Vis spectrum of present derivatives have been recorded and compared with calculated time dependent density functional (TDDFT) approach. The qualitative measures of chemical activeness of molecules have been presented in terms molecular electrostatic potential (MEP).
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. HPLC of Formula: C3H5NOS, If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 2682-49-7, in my other articles.
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Quinuclidine – Wikipedia,
Quinuclidine | C7H342N | ChemSpider