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Sulfur-Doped Nanographenes Containing Multiple Subhelicenes
Wenhui Niu1,2, Yubin Fu2, Hartmut Komber3
1School of Chemistry and Chemical Engineering, Frontiers Science Center for Transformative Molecules, Shanghai Key Laboratory of Electrical Insulation and Thermal Ageing, Shanghai Jiao Tong University, Shanghai 200240, China.
Abstract:
In this work, we describe the synthesis and characterization of three novel sulfur-doped nanographenes (NGs) (1-3) containing multiple subhelicenes, including carbo[4]helicenes, thieno[4]helicenes, carbo[5]helicenes, and thieno[5]helicenes. Density functional theory calculations reveal that the helicene substructures in 1-3 possess dihedral angles from 15° to 34°. The optical energy gaps of 1-3 are estimated to be 2.67, 2.45, and 2.30 eV, respectively. These three sulfur-doped NGs show enlarged energy gaps compared to those of their pristine carbon analogues.
