Lanthanide ion complexes of deprotonated p-isopropylcalix[n]arenes in dipolar aprotic solvents

TD-DFT Study on Thiacalix[4]arene, the Receptor of a Fluorescent Chemosensor for Cu2+

“…Theoretical studies of calix[4]­arenes, thiacalix[4]­arenes, and their derivatives to date have predominantly focused on the investigation of ground-state properties, such as conformations, − binding sites, and binding energy of metal complexes. − Only a few studies have been performed examining the UV spectra and excited-state properties of these molecules using TD-DFT. − Fu et al performed TD-DFT calculations to simulate the absorption and emission spectra of neutral TCA and its complex with tetranuclear cadmium­(II), in which the phenol group of thiacalix[4]­arene was deprotonated . The calculated results were in excellent agreement with the experimental data.…”