Unexpected Charge Effects Strengthen π-Stacking Pancake Bonding.

ABSTRACT: Phenalenyls (PLYs) are important synthons in many functional and electronic materials, which often display favorable molecule-to-molecule overlap for electron or hole transport. They also serve as a prototype for π-stacking pancake bonding based on two-electron multicenter bonding (2e/mc). Unexpected near-doubling of the binding energy is obtained for the positively charged PLY₂ ⁺ dimer with an effect similar to that seen for the positively charged olympicenyl (OPY) radical dimer. This charge effect is reversed for the perfluorinated (PF) dimers, and the negatively charged perfluorinated (PF) dimers PF-PLY₂ ^- and PF-OPY₂ ^- become strongly bound. Long-range interactions reflect these differences. Also surprising is that in th

SUBMITTER: Cui ZH 

PROVIDER: S-EPMC8549058 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature