Rotational Barrier in Phenalenyl Neutral Radical Dimer: Separating Pancake and van der Waals Interactions
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- 作者：Zhong-hua Cui ; Hans Lischka ; Habtamu Z. Beneberu ; Miklos Kertesz
- 刊名：Journal of the American Chemical Society
- 出版年：2014
- 出版时间：April 16, 2014
- 年：2014
- 卷：136
- 期：15
- 页码：5539-5542
- 全文大小：303K
- 年卷期：v.136,no.15(April 16, 2014)
- ISSN：1520-5126
文摘
Pancake 蟺-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.