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

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

Research output: Contribution to journalArticle

59 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 languageEnglish
Pages (from-to)5539-5542
Number of pages4
JournalJournal of the American Chemical Society
Volume136
Issue number15
DOIs
StatePublished - Apr 16 2014

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