Yang, Lei published the artcileTheoretical Studies on Novel Gridspiroarenes: Structures, Noncovalent Interactions and Reorganization Energies, Related Products of naphthyridine, the publication is Chinese Journal of Chemistry (2019), 37(9), 915-921, database is CAplus.
Organic semiconductor materials with low reorganization energy have various applications such as in organic light-emitting diodes (OLEDs), organic field-effect transistor (OFETs) and organic solar cells (OSCs). In this work, we have designed a new class of gridspiroarenes (GS-SFX and GS-SITF) with #-shaped structures, which have novel crisscross geometrical structures compared to widely used spirocyclic arenes-SFX and SITF. The structure electronic properties, adiabatic ionization potentials (IPa), adiabatic electron affinities (EAa) and reorganization energies (λ) of GS-SFX and GS-SITF have been calculated using d. functional theory (DFT) method. The calculated HOMO and LUMO spatial distributions suggest that GS-SFX and GS-SITF have better transport properties. The noncovalent interaction anal. shows the weak intramol. interactions between their arms. The results indicate that the reorganization energies of GS-SFX and GS-SITF are significantly reduced compared to the dimer structures-DSFX and DSITF. Furthermore, the GS-SITF1 which is one of the isomers of GS-SITF exhibits the lowest values for λ(h) (0.067 eV) and λ(e) (0.153 eV). Therefore, we believe the predicted structure, electronic property, and reorganization energy are good indicator for transport materials. This work has systematically studied the effect of gridization, which provides insights to design organic semiconductor materials with excellent charge transport properties.
Chinese Journal of Chemistry published new progress about 159-62-6. 159-62-6 belongs to naphthyridine, auxiliary class Other Aromatic Heterocyclic,Spiro, name is Spiro[fluorene-9,9′-xanthene], and the molecular formula is C23H28N2O4, Related Products of naphthyridine.
Referemce:
https://en.wikipedia.org/wiki/1,8-Naphthyridine,
1,8-Naphthyridine | C8H6N2 – PubChem