p-benzoquinone-benzene clusters as potential nanomechanical devices: A theoretical study

Autor:	Hyuk Soon Choi, T.K. Manojkumar, Pilarisetty Tarakeshwar, Kwang S. Kim, B. H. Hong
Rok vydání:	2004
Předmět:	Hydrogen Hydrogen bond Intermolecular force Binding energy General Physics and Astronomy chemistry.chemical_element Hydrogen atom Benzoquinone Ion chemistry.chemical_compound Crystallography chemistry Computational chemistry Physical and Theoretical Chemistry Benzene
Zdroj:	The Journal of Chemical Physics. 121:841-846
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1760745
Popis:	The equilibrium structures and binding energies of the benzene complexes of p-benzoquinones (PBQ) and its negatively charged anionic species (PBQ- and PBQ2-) 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...pi interactions (T-shaped geometries) prevail in the di-anionic PBQ-benzene (PBQ2- -Bz) complexes (T-e2-). 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 pi-H interaction between pi-electron cloud of PBQ2- 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.
Databáze:	OpenAIRE
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