Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions: Benzene Dimer and the Substituted Systems
Korea Institute for Advanced Study · Pohang University of Science and Technology · +1 more institution
Abstract
Interactions involving aromatic rings are important in molecular/biomolecular assembly and engineering. As a consequence, there have been a number of investigations on dimers involving benzene or other substituted pi systems. In this Feature Article, we examine the relevance of the magnitudes of their attractive and repulsive interaction energy components in governing the geometries of several pi-pi systems. The geometries and the associated binding energies were evaluated at the complete basis set (CBS) limit of coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] using a least biased scheme for the given data set. The results for the benzene dimer indicate that the…
Citation impact
- FWCI
- 63.04
- Percentile
- 100%
- References
- 147
Authors
6- ELEun‐Cheol LeeCorresponding
Korea Institute for Advanced Study, Pohang University of Science and Technology, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry
- DKDong‐Wook Kim
Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, Korea Institute for Advanced Study, Pohang University of Science and Technology
- PJPetr Jurečka
Pohang University of Science and Technology, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, Korea Institute for Advanced Study
- PTP. Tarakeshwar
Korea Institute for Advanced Study, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, Pohang University of Science and Technology
- PHPavel Hobza
Korea Institute for Advanced Study, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry, Pohang University of Science and Technology
Topics & keywords
- Substituent
- Dimer
- Chemistry
- Benzene
- Conformational isomerism
- Crystallography
- Ring (chemistry)
- Interaction energy
- Affordable and clean energy