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Literature DB >> 24708421

Rotational barrier in phenalenyl neutral radical dimer: separating pancake and van der Waals interactions.

Zhong-hua Cui¹, Hans Lischka, Habtamu Z Beneberu, Miklos Kertesz.

Abstract

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.

Year: 2014 PMID： 24708421 DOI： 10.1021/ja412862n

Source DB: PubMed Journal: J Am Chem Soc ISSN： 0002-7863 Impact factor: 15.419

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Cited

7 in total

1. Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals.

Authors: Krešimir Molčanov; Valentina Milašinović; Biserka Kojić-Prodić; Nadica Maltar-Strmečki; Jiangyang You; Ana Šantić; Lidija Kanižaj; Vladimir Stilinović; Luka Fotović
Journal: IUCrJ Date: 2022-05-28 Impact factor: 5.588

2. Dimethylcethrene: A Chiroptical Diradicaloid Photoswitch.

Authors: Prince Ravat; Tomáš Šolomek; Daniel Häussinger; Olivier Blacque; Michal Juríček
Journal: J Am Chem Soc Date: 2018-08-17 Impact factor: 15.419

3. Storing redox equivalent in the phenalenyl backbone towards catalytic multi-electron reduction.

Authors: Mrinal Bhunia; Sumeet Ranjan Sahoo; Bikash Kumar Shaw; Shefali Vaidya; Anand Pariyar; Gonela Vijaykumar; Debashis Adhikari; Swadhin K Mandal
Journal: Chem Sci Date: 2019-06-10 Impact factor: 9.825

4. The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin.

Authors: Ana Maria Toader; Maria Cristina Buta; Alice Mischie; Mihai V Putz; Fanica Cimpoesu
Journal: Molecules Date: 2021-12-22 Impact factor: 4.411

Rotational barrier in phenalenyl neutral radical dimer: separating pancake and van der Waals interactions.

1. Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals.

2. Dimethylcethrene: A Chiroptical Diradicaloid Photoswitch.

3. Storing redox equivalent in the phenalenyl backbone towards catalytic multi-electron reduction.

4. The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin.

5. Nano-aggregates of furan-2-carbohydrazide derivatives displaying enhanced emission with a bathochromic shift.

6. Double pancake bonds: pushing the limits of strong π-π stacking interactions.

7. The Role of Orbital Symmetries in Enforcing Ferromagnetic Ground State in Mixed Radical Dimers.