A new protocol for the identification of singlet fission sensitizers through computational screening,Journal of Computational Chemistry

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A new protocol for the identification of singlet fission sensitizers through computational screening
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2021-09-30 , DOI: 10.1002/jcc.26753
Diego López-Carballeira ₁ , Tomáš Polcar ₁

Affiliation

Although singlet fission presents deep advantages or the generation of solar energy, the list of efficient singlet fission sensitizers is still very short, encouraging the theoreticians to focus their efforts on selecting and designing new candidates. Here, it is presented a computational protocol for the efficient screening of databases to select those species matching the energy requirements for singlet fission. Hence, out of the initial 29,123 species, 254 molecules (0.87%) were found to match singlet fission energy conditions. The consideration of practical concerns such as availability or stability reduced the number to just 24 (0.08%), among which the aminoanthraquinone derivatives are found particularly promising. The proposed protocol correct the deficiencies of the preceding ones, reaching DFT accuracy and minimizing the risk of getting false negatives especially at the early stages of the screening. In addition, this protocol can be used in future high-throughput investigations using datasets composed of millions of species.

中文翻译：

通过计算筛选鉴定单线态裂变敏化剂的新方案

尽管单线态裂变在太阳能发电方面具有很大的优势，但有效的单线态裂变敏化剂的清单仍然很短，这促使理论家们将精力集中在选择和设计新的候选者上。在这里，它提出了一种计算协议，用于有效筛选数据库以选择那些与单线态裂变能量要求相匹配的物种。因此，在最初的 29,123 个物种中，发现 254 个分子 (0.87%) 与单线态裂变能条件相匹配。考虑到实用性或稳定性等实际问题，将数量减少到仅 24 (0.08%)，其中氨基蒽醌衍生物被发现特别有前途。提议的协议纠正了前述协议的不足，达到 DFT 准确性并最大限度地降低出现假阴性的风险，尤其是在筛选的早期阶段。此外，该协议可用于使用由数百万种物种组成的数据集的未来高通量调查。

更新日期：2021-10-20

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