期刊论文详细信息
Bulletin of the Korean Chemical Society | |
Effect of Topology on the Singlet–Triplet Energy Difference and their Natures: A Density Functional Theory Study of Carbazolyl‐Phthalonitrile Derivatives | |
Dongwook Kim1  | |
[1]Department of Chemistry Kyonggi University Suwon 16227 Korea | |
关键词: Thermally activated delayed fluorescence; Singlet‐; triplet energy difference; Natures of the excited states; Density functional theory study; Structure‐; property relationship; | |
DOI : 10.1002/bkcs.11199 | |
学科分类:化学(综合) | |
来源: Korean Chemical Society | |
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【 摘 要 】
The molecular topology effect of carbazolylâphthalonitrile (CzPN) derivatives on their electronic structures were theoretically explored at the density functional theory level using a gapâtuned rangeâseparated functional, ÏB97X, with 6â31G(d) basis sets. In the case of single carbazolyl (Cz) group onto the phthalonitrile (PN), the substitution at chemically inequivalent positions apparently does not significantly impact on the lowest unoccupied molecular orbital (LUMO); however, it results in a significant difference in the natures and energies of the highest occupied molecular orbitals (HOMO). As a result, it gives rise to a marked difference in their singlet excitedâstate energies, although the variation in the T1âstate energies appears to be relatively limited. Additional introductions of Cz group, however, are found to suppress such variations, because the inductive electronâwithdrawing character of Cz group becomes more important than its mesomeric effect. Nevertheless, the difference in natures of the excited states, which is important to enhance the spinâorbit coupling between them, can be induced by tweaking the molecular structures.【 授权许可】
Unknown
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