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p-benzoquinone-benzene clusters as potential nanomechanical devices: A theoretical study.
- Source :
- Journal of Chemical Physics; 7/8/2004, Vol. 121 Issue 2, p841-846, 6p, 1 Diagram, 4 Charts, 2 Graphs
- Publication Year :
- 2004
-
Abstract
- The equilibrium structures and binding energies of the benzene complexes of p-benzoquinones (PBQ) and its negatively charged anionic species (PBQ<superscript>-</superscript> and PBQ<superscript>2-</superscript>) have been investigated theoretically using second-order Møller-Plesset calculations. While neutral p-benzoquinone-benzene clusters (PBQ-Bz) prefer to have a parallel displaced geometry (P-c), CH...π interactions (T-shaped geometries) prevail in the di-anionic PBQ-benzene (PBQ<superscript>2-</superscript>-Bz) complexes (T-e<superscript>2-</superscript>). Studies on dianionic p-benzoquinone-benzene clusters showed that two nonbonded intermolecular interactions compete in the most stable conformation. One is H-bonding interaction (C–H...O type) between carbonyl oxygen of p-benzoquinone and one of the hydrogen atoms of benzene, and the other is a π–H interaction between π-electron cloud of PBQ<superscript>2-</superscript> and another hydrogen atom of benzene. Blueshifted H-bonds were observed in T-shaped clusters. The changes in the geometrical preference of PBQ-Bz complex upon addition of electrons would be useful in designing optimized molecular mechanical devices based on the edge-to-face and face-to-face aromatic interactions. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- BENZENE
BINDING energy
MICROCLUSTERS
ANIONS
INTERMOLECULAR forces
HYDROGEN bonding
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 121
- Issue :
- 2
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 13804003
- Full Text :
- https://doi.org/10.1063/1.1760745