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<strong>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</strong>

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Title Statement <strong>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</strong>
 
Added Entry - Uncontrolled Name Parveen, Huda ; Department Of Chemistry University Of Lucknow
Bishnoi, Abha ; Department Of Chemistry University Of Lucknow
Iqbal, Aaherasha ; Department of Chemistry, MTG Learning
Afza, Nishat ; Department Of Chemistry University Of Lucknow
Rai, Sonam ; Department Of Chemistry University Of Lucknow
no
 
Uncontrolled Index Term classical and quantum physics
Density functional theory (DFT); Dipole moment; Hyperpolarizability; Reactivity descriptor.
 
Summary, etc. 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 <sup>1</sup>HNMR and <sup>13</sup>CNMR were also presented
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2020-11-20 15:01:11
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/32542
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 58, ##issue.no## 12 (2020): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/32542/465500620
http://op.niscair.res.in/index.php/IJPAP/article/download/32542/465501109
 
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