Space filling shapes the interaction networks in mixed pyrrole-benzene trimers and tetramers
tetramer using chirped-pulse Fourier transform microwave spectroscopy combined with dispersion-corrected DFT calculations and intensity-based cross-correlation analysis. The results show that while N-H⋯π and C-H⋯π interactions serve as primary anchors, the overall geometries are dictated by space-filling principles that maximize dispersion contacts. These findings establish pyrrole-benzene hetero clusters as a rigorous benchmark for theoretical methods and provide fundamental insight into the forces guiding aromatic aggregation and self-assembly in complex molecular systems.
Authors
- Simon Lobsiger (ORCID: https://orcid.org/0000-0002-4468-1130)
- Caroline S. Glick (ORCID: https://orcid.org/0000-0003-1759-2594)
- Brooks H. Pate (ORCID: https://orcid.org/0000-0002-6097-7230)
- George C. Shields (ORCID: https://orcid.org/0000-0003-1287-8585)
- Zbigniew Kisiel (ORCID: https://orcid.org/0000-0002-2570-3154)
- Cristóbal Pérez (ORCID: https://orcid.org/0000-0001-5248-5212)
Institutions
- Universidad de Valladolid (ES)
- Institute of Physics (PL)
- Swiss Federal Institute of Metrology (CH)
- Center for Research in Molecular Medicine and Chronic Diseases (ES)
- University of Virginia (US)
- Furman University (US)
- Polish Academy of Sciences (PL)
Publication Details
- Journal
- Communications Chemistry
- Published
- 2026-04-17
- DOI
- https://doi.org/10.1038/s42004-026-02027-1
- Primary Topic
- Surface Chemistry and Catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.00