Record Details

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

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title 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
 
Creator Parveen, Huda
Bishnoi, Abha
Iqbal, Aaherasha
Afza, Nishat
Rai, Sonam
 
Subject Density functional theory (DFT)
Dipole moment
Hyperpolarizability
Reactivity descriptor
 
Description 847-857
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.
 
Date 2020-11-25T09:23:21Z
2020-11-25T09:23:21Z
2020-12
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/55707
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJPAP Vol.58(12) [December 2020]