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Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of Peripheral Substitution
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2019-11-18 , DOI: 10.1021/acs.jpca.9b08401 Qing Zhang 1 , Zexing Cao 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2019-11-18 , DOI: 10.1021/acs.jpca.9b08401 Qing Zhang 1 , Zexing Cao 1
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The density functional theory (DFT) and time-dependent DFT methods have been used to investigate the persulfurated coronene (PSC) and its chalcogenide analogues (POC and PSeC), derived from the substitution of sulfur, oxygen, and selenium for all hydrogen atoms in coronene, respectively. The presence of peripheral S–S in PSC results in a σ-type lowest unoccupied molecular orbital and the dark low-lying states (S1 ∼ S15). The peripheral S–S bond is responsible for its electron capture, which maintains a planar configuration of the singly and doubly negative-charged PSC. POC is predicted to have the most stable saddle-shaped structure with the C═O group, and its bowl-shaped isomer with the O–O moiety is less stable by 279.2 kcal/mol energetically. PSeC has similar electronic and structural features with PSC, but its dimer is predicted to have much better hole mobility, compared to PSC. The present results indicate that the chalcogenide substitution at the periphery of the polycyclic aromatic hydrocarbons may remarkably change their electronic and spectroscopic properties as well as the carrier transport behavior of their molecular materials.
中文翻译：
过硫酸化的ron烯及其硫族化物类似物：外围置换效应的见解。
密度泛函理论（DFT）和随时间变化的DFT方法已用于研究过硫酸化的苯二酚（PSC）及其硫属元素化物类似物（POC和PSeC），它们是通过用硫，氧和硒取代氢中的所有氢原子而得到的。分别地。外围S-S的在PSC导致σ型存在最低未占据分子轨道和暗低洼态（S 1 382 4 15）。外围的S–S键负责其电子捕获，从而保持单电荷和双电荷PSC的平面构型。预测POC的C═O基团具有最稳定的鞍形结构，其带有O-O部分的碗形异构体在能量上的稳定性较差，为279.2 kcal / mol。PSeC具有与PSC相似的电子和结构特征，但与PSC相比，其二聚体预计具有更好的空穴迁移率。目前的结果表明，在多环芳烃外围的硫族化物取代可能会显着改变其电子和光谱性质以及其分子材料的载流子传输行为。
更新日期：2019-11-18
中文翻译：
过硫酸化的ron烯及其硫族化物类似物：外围置换效应的见解。
密度泛函理论（DFT）和随时间变化的DFT方法已用于研究过硫酸化的苯二酚（PSC）及其硫属元素化物类似物（POC和PSeC），它们是通过用硫，氧和硒取代氢中的所有氢原子而得到的。分别地。外围S-S的在PSC导致σ型存在最低未占据分子轨道和暗低洼态（S 1 382 4 15）。外围的S–S键负责其电子捕获，从而保持单电荷和双电荷PSC的平面构型。预测POC的C═O基团具有最稳定的鞍形结构，其带有O-O部分的碗形异构体在能量上的稳定性较差，为279.2 kcal / mol。PSeC具有与PSC相似的电子和结构特征，但与PSC相比，其二聚体预计具有更好的空穴迁移率。目前的结果表明，在多环芳烃外围的硫族化物取代可能会显着改变其电子和光谱性质以及其分子材料的载流子传输行为。
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