Synthesis and spectral analysis of (S)-7-(4-chlorophenyl)-6,7-dihydrothiazolo [4,5-d]pyrimidine-2,5(3H,4H)-dione and study of its quantum chemical properties

Parveen, Huda ; Bishnoi, Abha ; Iqbal, Aaherasha ; Afza, Nishat ; Rai, Sonam


In this article, synthesis and quantum chemical properties of novel (S)-7-(4-chlorophenyl)-6,7-dihydrothiazolo[4,5-d]pyrimidine-2,5(3H,4H)-dione (CPTHZ) are described. The aim of this synthesis was to obtain biologically active thiazolidinone scaffolds and correlates its quantum chemical properties with its experimental results. The structure of the compound was characterized by using different spectral analysis. The chemical calculations were computed with the help of DFT level of theory using Becke3–Lee–Yang–Parr (B3LYP)) and Coulomb–Attenuated–Method–Becke3–Lee–Yang–Parr (CAM-B3LYP)/6-31G(d,p) basis set. Thermodynamic properties were calculated at diverse temperatures. Various structural and thermodynamic parameters such as electrophilicity, chemical potential, chemical hardness and maximum amount of electronic charge transfer were done for this compound. The local reactivity descriptors showed that most reactive site for nucleophilic attack was C(7). In addition to it, correlation graphs between experimental and calculated values of 1HNMR and 13CNMR were also presented


Density functional theory (DFT); Dipole moment; Hyperpolarizability; Reactivity descriptor.

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