Designing High-Spin Small Organic Molecules for Optoelectronic Applications
ORAL
Abstract
Polycyclic hydrocarbons with open-shell character are extensively studied due to their tunable molecular scaffold and electronic properties. However, design strategies delineating control of the ground electronic state from closed-shell to open-shell diradical to polyradical character are not well studied. Here, we report indacenodinaphthothiophene isomers fused with five-membered carbonaceous rings and dicyanomethylene groups to show either a high-spin ground state or a large diradical and tetraradical character with small singlet-triplet energy gaps, not observed in these polycyclic hydrocarbons. Density functional theory calculation indicates the syn- and anti-configurations have closed-shell ground-state with a large singlet-triplet energy gap. However, the linear configuration displays pure open-shell diradical and tetraradical characters with small hexaradical characters. This study shows a novel design strategy of polycyclic hydrocarbons with a large polyradical character, compelling synthetic targets for magnetic and spintronics materials.
*This work is supported by the National Science Foundation (NSF) under grant no. OIA-1757220. The DFT calculations were performed at the high-performance computing center at Mississippi State University. Also, the Extreme Science and Engineering Discovery Environment (XSEDE) was used, supported by NSF grant number ACI-1548562. We acknowledge the Texas Advanced Computing Center (TACC) at the University of Texas at Austin for providing (HPC, Stampede 2 (through XSEDE allocation, TG-CHE140141)) resources that have contributed to the research results reported within this paper.
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Presenters
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Neeraj Rai
- Mississippi State University