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p-benzoquinone-benzene clusters as potential nanomechanical devices: a theoretical study
T K Manojkumar1, H S Choi, B H Hong
1National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, Hyoja-Dong, Namgu, Pohang 790-784, South Korea.
The Journal of Chemical Physics
|July 21, 2004
Summary
Electron addition alters benzene-p-benzoquinone interactions, favoring T-shaped geometries due to competing H-bonding and pi-H interactions. This finding aids in designing molecular devices.
Area of Science:
- Computational Chemistry
- Supramolecular Chemistry
- Materials Science
Background:
- Benzene-quinone interactions are crucial in molecular assembly.
- Understanding charge effects on these interactions is key for molecular design.
Purpose of the Study:
- Investigate the structural and energetic changes in p-benzoquinone-benzene complexes upon electron addition.
- Explore the role of intermolecular interactions in determining complex geometries.
Main Methods:
- Second-order Møller-Plesset (MP2) perturbation theory calculations.
- Analysis of equilibrium structures and binding energies.
Main Results:
- Neutral p-benzoquinone-benzene (PBQ-Bz) complexes adopt a parallel displaced (face-to-face) geometry.
- Dianionic PBQ2--benzene (PBQ2--Bz) complexes favor T-shaped geometries (edge-to-face).
- Blueshifted hydrogen bonds and competing H-bonding/pi-H interactions characterize the dianionic complexes.
Conclusions:
- Electron addition significantly shifts the preferred geometry of PBQ-Bz complexes.
- The interplay of H-bonding and pi-H interactions governs the structure of anionic complexes.
- Findings provide insights for designing molecular devices utilizing aromatic interactions.