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首页> 外文期刊>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
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Effect of Topology on the Singlet-Triplet Energy Difference and their Natures: A Density Functional Theory Study of Carbazolyl-Phthalonitrile Derivatives

机译：拓扑对单身三联能能差及其性质的影响：胞氨基醇酮腈衍生物的密度泛函理论研究

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摘要

The molecular topology effect of carbazolyl-phthalonitrile (CzPN) derivatives on their electronic structures were theoretically explored at the density functional theory level using a gap-tuned range-separated functional, omega B97X, with 6-31G(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 excited-state energies, although the variation in the T-1-state energies appears to be relatively limited. Additional introductions of Cz group, however, are found to suppress such variations, because the inductive electron-withdrawing 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 spin-orbit coupling between them, can be induced by tweaking the molecular structures.
机译：使用间隙调谐的范围分离的功能，OMEGA B97X，在密度泛函理论水平理论上探索了咔唑基 - 酞酮腈（CZPN）衍生物对其电子结构的分子拓扑效应。在单一咔唑基（CZ）基团到酞泊硝基（Pn）上，在化学不当位置的取代显然不会显着影响最低的未占用的分子轨道（LumO）;然而，它导致最高占用的分子轨道（HOMO）的性质和能量的显着差异。结果，它引起了它们的单线兴奋状态能量的显着差异，尽管T-1状态能量的变化似乎相对有限。然而，发现CZ组的额外介绍抑制了这种变化，因为CZ组的归纳电子抽出特性比其间歇效应更重要。然而，可以通过调整分子结构来诱导激发态的自然的差异，这是增强它们之间的旋转轨道耦合的重要性。

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