Rotational Barrier in Phenalenyl Neutral Radical Dimer: Separating Pancake and van der Waals Interactions,Journal of the American Chemical Society

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Rotational Barrier in Phenalenyl Neutral Radical Dimer: Separating Pancake and van der Waals Interactions
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2014-04-07 , DOI: 10.1021/ja412862n
Zhong-hua Cui ₁ , Hans Lischka ₂ , Habtamu Z. Beneberu _{1,

3} , Miklos Kertesz ₁

Affiliation

Pancake π-stacking produces shorter contacts than van der Waals bonding but it has strongly preferred configurations. By high-level multireference average quadratic coupled cluster theory for the singlet and triplet, we identify the specific orbital component and the nonspecific vdW contributions in the prototypical pancake-bonded dimer of phenalenyl thereby explaining the configurational preferences.

中文翻译：

苯基中性自由基二聚体中的旋转屏障：分离煎饼和范德华相互作用

Pancake π-stacking 产生比范德华键合更短的接触，但它具有强烈的首选配置。通过单线态和三线态的高级多参考平均二次耦合簇理论，我们确定了苯二烯基的原型煎饼键合二聚体中的特定轨道分量和非特定 vdW 贡献，从而解释了构型偏好。

更新日期：2014-04-07

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