Electronic Properties of Mobius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory.

ABSTRACT: It has been extremely difficult for traditional theoretical methods to adequately predict the properties of systems possessing radical character (i.e., multi-reference systems), especially for multi-reference systems at the nanoscale. To circumvent this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to predict the electronic properties of Möbius cyclacenes, with the number of fused benzene rings (n) ranging from 8 to 100. In addition, to investigate the significance of Möbius topology, we also compare these properties with the respective properties of cyclacenes and acenes, containing the same number of fused benzene rings. From our TAO-DFT results, Möbius cyclacenes, cyclacenes, and acenes have singlet ground states for all the cases examined. However, unlike

SUBMITTER: Chung JH 

PROVIDER: S-EPMC6393452 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature