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探索小多环芳烃中的稳定三重态：一种用于合理设计和预测的工具。

In the quest for a stable triplet state in small polyaromatic hydrocarbons: an tool for rational design and prediction.

作者信息

Rano Madhumita, Ghosh Sumanta K, Ghosh Debashree

机构信息

School of Chemical Sciences , Indian Association for the Cultivation of Science , Jadavpur , Kolkata 700 032 , India . Email:

出版信息

Chem Sci. 2019 Aug 19;10(40):9270-9276. doi: 10.1039/c9sc02414j. eCollection 2019 Oct 28.

DOI:10.1039/c9sc02414j
PMID:32055312
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7003975/
Abstract

Combining the roles of spin frustration and geometry of odd and even numbered rings in polyaromatic hydrocarbons (PAHs), we design small molecules that show exceedingly small singlet-triplet gaps and stable triplet ground states. Furthermore, a computationally efficient protocol with a model spin Hamiltonian is shown to be capable of qualitative agreement with respect to high level multireference calculations and therefore, can be used for fast molecular discovery and screening.

摘要

结合自旋阻挫的作用以及多环芳烃（PAHs）中奇数和偶数环的几何结构，我们设计了具有极小单重态-三重态能隙和稳定三重态基态的小分子。此外，一种使用模型自旋哈密顿量的计算效率高的方法被证明能够在定性上与高水平的多参考计算结果相符，因此可用于快速的分子发现和筛选。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/b9b9edddcc8d/c9sc02414j-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/0aaa3af52428/c9sc02414j-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/71cbdd92042b/c9sc02414j-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/222a889c04f3/c9sc02414j-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/f0928238492a/c9sc02414j-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/60b18292657a/c9sc02414j-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/07621efe688b/c9sc02414j-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/b9b9edddcc8d/c9sc02414j-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/0aaa3af52428/c9sc02414j-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/71cbdd92042b/c9sc02414j-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/222a889c04f3/c9sc02414j-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/f0928238492a/c9sc02414j-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/60b18292657a/c9sc02414j-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/07621efe688b/c9sc02414j-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3828/7003975/b9b9edddcc8d/c9sc02414j-f7.jpg

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