Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity,ChemPhotoChem

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Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity
ChemPhotoChem ( IF 3.0 ) Pub Date : 2020-06-26 , DOI: 10.1002/cptc.202000098
Ömer H. Omar ₁ , Daniele Padula ₂ , Alessandro Troisi ₁

Affiliation

The diradical and multiradical characters of a large and diverse set of 241 predicted singlet fission candidates are determined by multiconfigurational wavefunction methods, specifically natural orbital occupation number (NOON) analysis using the CASSCF method. The ascertained multiradical character strongly supports the current prediction that a good singlet fission candidate, independent of its structure, will tend to be of the weak biradicaloid class as well as having very little tetraradical character. Although the rule remains robust, it is not absolute as a small portion of our potential candidates are predicted to be closed shell. Additionally, a smaller handful of outliers with apparent tetraradical characters are identified, suggesting there may be the possibility, albeit rare, of singlet fission amongst weak tetraradicaloids.

中文翻译：

阐明多自由基特征与预测的单线态裂变活性之间的关系

通过多构型波函数方法，特别是使用CASSCF方法的自然轨道占据数（NOON）分析，确定了241个预测的单重态裂变候选集的多种多样的径向和径向特性。确定的多自由基特征有力地支持了目前的预测，即良好的单线态裂变候选者将独立于其结构而趋向于属于弱的双自由基类，并且具有很少的四自由基特性。尽管该规则仍然有效，但它并不是绝对的，因为我们预计一小部分潜在候选人是封闭的。此外，还发现了一小部分具有明显四价基特征的离群值，这表明，尽管极少数，弱四价基中可能存在单线态裂变。

更新日期：2020-06-26

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