Hetero-polycyclic aromatic systems: A data-driven investigation of structure–property relationships

• Sabyasachi Chakraborty,
• Eduardo Mayo Yanes and
• Renana Gershoni-Poranne

Beilstein J. Org. Chem. 2024, 20, 1817–1830, doi:10.3762/bjoc.20.160

• Sabyasachi Chakraborty Eduardo Mayo Yanes Renana Gershoni-Poranne Schulich Faculty of Chemistry and the Resnick Sustainability Center for Catalysis, Technion – Israel Institute of Technology, Haifa 32000, Israel 10.3762/bjoc.20.160 Abstract Polycyclic aromatic systems (PASs) are pervasive

• on a range of electronic molecular properties of PASs. Keywords: computational chemistry; database; dataset; π-conjugated; polycyclic aromatic hydrocarbons; polycyclic aromatic systems; Introduction Polycyclic aromatic systems (PASs) – molecules made up of fused aromatic rings – are among the most

• comprehensive data-driven analysis of the new dataset of cata-condensed hetero-polycyclic aromatic systems, COMPAS-2, which contains over 500,000 molecules. Following a comparison to cc-PBHs to establish a baseline for our study, our analysis was divided into three main levels, proceeding from low to high

[2 + 1] Cycloaddition reactions of fullerene C₆₀ based on diazo compounds

• Yuliya N. Biglova

Beilstein J. Org. Chem. 2021, 17, 630–670, doi:10.3762/bjoc.17.55

• ]. Representatives containing polycyclic aromatic systems based on phenothiazine 161 [144], carbazole 162 [145], and tetrathiofulvalenes 163 and 164 [146] and 1,1-binaphthalenes 165 and 166 [147] are known. They are shown in Figure 10. Various diaryl derivatives of C60 can also be obtained by this approach. Thus