Stasyuk O A, Stasyuk A J, Solà M, Voityuk A A
Institut de Química Computacional, Departament de Química, Universitat de Girona C/ Maria Aurèlia Capmany 69 17003 Girona Spain
Faculty of Chemistry, University of Warsaw Pasteura 1 02-093 Warsaw Poland.
Nanoscale Adv. 2022 Mar 30;4(9):2180-2188. doi: 10.1039/d2na00150k. eCollection 2022 May 3.
In recent years, the chemistry of curved π-conjugated molecules has experienced a sharp rise. The inclusion of a heteroatom in the carbon network significantly affects its semiconducting properties. In this work, we computationally study the photoinduced electron transfer in a series of C fullerene complexes with experimentally established nitrogen-doped molecular bowls. Our results demonstrate that introducing nitrogen into pentagonal rings of the bowl-shaped π-conjugated molecules and extending the π-conjugation can modulate their electron-transfer properties. Among the studied complexes, the -NCor⊃C complex exhibits the most desirable combination of ultrafast charge separation and slow charge recombination, suggesting its potential use in photovoltaics.
近年来，弯曲π共轭分子的化学研究急剧兴起。碳网络中杂原子的引入显著影响其半导体性质。在这项工作中，我们通过计算研究了一系列C富勒烯配合物与实验确定的氮掺杂分子碗中的光致电子转移。我们的结果表明，将氮引入碗状π共轭分子的五元环中并扩展π共轭可以调节它们的电子转移性质。在所研究的配合物中，-NCor⊃C配合物表现出超快电荷分离和缓慢电荷复合的最理想组合，表明其在光伏领域的潜在应用。
