Theoretical Study of [N]-Helicene Structure (N= 6, 12, 18, 24, 30, 36, 42, 48, 54) Using DFT

  • Noor Ghassan Salih, Hasan R. Obayes


Density function theory  (DFT) was applied to study and modeling the stability for the series of [n]-helicene compounds, select [6]-helicene and its complications [12]-helicene, [18]-helicene, [24]-helicene, [30]-helicene, [36]-helicene, [42]-helicene, [48]-helicene and [54]-helicene, using rb3lyp/6-31g level. The results of the calculations showed that the spiral shape is stable, from the calculated highest occupied molecular orbital energies (EHOMO) we found the small [n] the number of aromatic rings showed stability above that of the large, and depending on the gap energy whose value ranged from 3 eV these molecules are good semiconductors, which gives them greater importance is the small diameter that approaches one nanometer.