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

Zhong Hua Cui; Hans Lischka; Habtamu Z. Beneberu; Miklos Kertesz

doi:10.1021/ja412862n

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

Zhong Hua Cui, Hans Lischka, Habtamu Z. Beneberu, Miklos Kertesz

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

112 Scopus citations

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.

Original language	English
Pages (from-to)	5539-5542
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	136
Issue number	15
DOIs	https://doi.org/10.1021/ja412862n
State	Published - Apr 16 2014

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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.",

author = "Cui, {Zhong Hua} and Hans Lischka and Beneberu, {Habtamu Z.} and Miklos Kertesz",

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T2 - Separating pancake and van der Waals interactions

AU - Cui, Zhong Hua

AU - Lischka, Hans

AU - Beneberu, Habtamu Z.

AU - Kertesz, Miklos

PY - 2014/4/16

Y1 - 2014/4/16

N2 - 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.

AB - 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.

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JF - Journal of the American Chemical Society

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

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