Issue 32, 2022

Bonding and uneven charge distribution in infinite pyrene π-stacks

Abstract

Unusual intermolecular π-stacking in a new charge transfer salt of pyrene (Py), (Py)2+(Ga2Cl7), has been observed. The structure obtained by single crystal X-ray crystallography indicates π-stacks of pyrene which were analyzed using a combination of density functional theory and the analysis of the bond length alternation patterns in the pyrene molecules in different charge states. There are relatively few crystal structures of charge transfer salts of pyrene in the literature, and this structure shows a unique charge separation in which half of the pyrenes are nearly neutral while the other half carry approximately +1 charge in an alternating fashion along the 1D stacks balancing one electron charge transfer to each (Ga2Cl7) anion. The charge localization is attributed to the incomplete inter-pyrene overlap of the singly occupied molecular orbitals.

Graphical abstract: Bonding and uneven charge distribution in infinite pyrene π-stacks

Supplementary files

Article information

Article type
Paper
Submitted
06 Jul 2022
Accepted
08 Jul 2022
First published
08 Jul 2022

CrystEngComm, 2022,24, 5757-5766

Author version available

Bonding and uneven charge distribution in infinite pyrene π-stacks

C. Flynn, Z. Zhou, M. E. McCormack, Z. Wei, M. A. Petrukhina and M. Kertesz, CrystEngComm, 2022, 24, 5757 DOI: 10.1039/D2CE00933A

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