Spectroscopic (FT-IR, 1H, 13C NMR and UV–vis) characterization and DFT studies of novel 8-((4-(methylthio)-2,5-diphenylfuran-3-yl)methoxy)quinoline

• Molecular structure is obtained theoretically.
• HOMO–LUMO analysis is performed.
• Bioactivity of the molecule is studied using NBO analysis.
• Spectroscopic properties are compared with similar type of compound.
• Theoretical parameters are in agreement with experimental results.

In this study, computational calculations of a new quinoline derivative: 8-((4-(methylthio)-2,5-diphenylfuran-3-yl)methoxy)quinoline is carried out using ab initio methods. The geometry optimization as well as fundamental frequencies of the most stable configuration of the title compound is reported. A detailed study of Infrared spectrum, chemical shifts and electronic spectrum of the title compound is also presented. The Gauge-Invariant Atomic Orbital approach is used to calculate the proton and carbon chemical shifts of the title compound. The natural bond orbital analysis of the title compound is also reported in order to understand the stability of the molecule which arises from hyper conjugative interactions and charge delocalization. The theoretical electronic absorption spectrum is also reported using the time dependent density functional approach. The molecular structure along with vibrational frequencies as simulated for binding of iron with the title compound is also reported using ab initio methods.

A new 8-hydroxyquinoline derivative 8-((4-(methylthio)-2,5-diphenylfuran-3-yl)methoxy)quinolone which acts as fluorescent sensor for the detection of Fe3+ ions has been studied using density functional theory approach to predict the various molecular properties. Theoretically investigated structural, electronic and vibrational properties shows close relationship with the experimental values.Figure optionsDownload as PowerPoint slide