Effect of Fluorine Substitution on Absorption and Emission Properties of Figure‐eight‐shaped [5]Helicene Dimer: A Computational Study at RI‐MP2/RI‐ADC(2) Level

Abstract

AbstractChirality is a very important characteristic of optically active molecules and polyaromatics with helical structures, and plays a vital role in various applications in material science. In the present work, we show the effects of fluorine substitution at various positions in a figure‐8‐shaped [5]helicene dimer on the ground and excited state g‐factors. Calculations for the ground and excited states are performed at the MP2 and ADC(2) levels of theory, respectively. The results reveal that fluorination has a large effect on the excited state structures. The values of the excited state dissymmetry factors for the molecules with fluorinations at both ends of the figure‐8 systems are smaller than that of the parent system. On the other hand, fluorinations only in the stacked‐phenyl region results in an increase in the value of . The perfluorinated system shows the smallest .