Abstract
The title compound (Z)-5-(4-chlorobenzylidene)-3-(2-ethoxyphenyl)-2-thioxothiazolidin-4-one (CBBTZ) was characterized by X-ray single crystal diffraction, 1H NMR and 13C NMR spectra. Theoretical investigations were carried out using HF and DFT levels of theory at 6-31G(d,p) basis set. The X-ray structure is compared with that computed. The calculated geometrical parameters are in good agreement with those determined by X-ray diffraction. The dihedral angle between the two benzene rings is 16.89(5)° indicating that the structure is non planar. The molecule exhibits intraand intermolecular contacts of type C-H···O, C-H···S and C-H···Cl. The intercontacts in the crystal structure are explored using Hirshfeld surfaces analysis method.
Highlights
Heterocyclic compounds containing five membered rings with nitrogen, sulfur, and oxygen atoms have been investigated since a long time for their important properties
Its structural properties have been examined by theoretical calculations using HF and DFT methods and X-ray diffraction technique
Obtained results indicate that the theoretical calculations can reproduce the experimental results
Summary
Heterocyclic compounds containing five membered rings with nitrogen, sulfur, and oxygen atoms have been investigated since a long time for their important properties. Thiazolidinone derivatives have been developed into useful materials for a variety of applications, such as of biological interest, nonlinear optical field and photovoltaic cells.[4,5,6,7,8,9,10] Organic photovoltaic compounds (OPVs) have attracted significant attention as low-cost alternatives to conventional semiconductor photovoltaic devices.[11,12,13] (Z)-5-(4-chlorobenzylidene) -3-(2-ethoxyphenyl) -2-thioxothiazolidin-4-one (CBBTZ) is a interesting member of the above-mentioned molecules containing delocalized π electrons with donor and acceptor groups. Appropriate electron donor and acceptor groups and π-conjugated system allow the CBBTZ to exhibit the asymmetric electronic distribution which leads to an increased charge transfer
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