期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 136, 期 15, 页码 5539-5542出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja412862n
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资金
- U.S. National Science Foundation [CHE-1006702, CHE-1213263]
- Robert A.Welch Foundation [D-0005]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1213263] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1006702] Funding Source: National Science Foundation
Pancake pi-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.
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