Rotational barrier in phenalenyl neutral radical dimer: separating pancake and van der Waals interactions.
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.
Department of Chemistry, Georgetown University , Washington, DC 20057-1227, United States.
Zhong-hua
ZH
Cui
Hans
H
Lischka
Habtamu Z
HZ
Beneberu
Miklos
M
Kertesz