Abstract

In this work, the optimized molecular structure, bond parameters, Mulliken charge distribution analysis of methyl (M), ethyl (E), phenyl (P) and naphthyl (N) fragments tagged with diaminomaleonitrile (DMN) receptors were studied with the help of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) method. Since, all the receptors have been explored as ion receptors for F− via absorption recognition signal. Thus here we have tried to understand these sensing modulations theoretically before (neutral) and after the interaction of receptors with F−ions (deprotonated). The absorption spectra of neutral as well as deprotonated forms were calculated using 6-311++G (d,p) basis set in DFT/TD-DFT method. The theoretical results of all receptors were compared with each other.