A Structure and Spectroscopy study about [16]Cycloparaphenylene Chiral Molecule

An interesting chiral molecule with a double half-twisted π-electron system has been investigated with theoretical calculations. To investigate the geometry and electronic structure, the size of macrocyclic cavity, electrostatic potential (ESP) and density-of-states (DOS) were calculated. The multi-center bond order (MCBO) and AV1245 index were calculated to compare the aromaticity of phenylene groups. To investigate the spectroscopic properties, Raman, Raman Optical Activity (ROA), UV-Vis spectrum, fluorescence, CPL (circularly polarized luminescence) and ECD (electronic circular dichroism) spectra have been calculated and analyzed. The oscillator strengths, rotatory strengths and dissymmetry factor ( g lum ) have been discussed.