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

摘要: The equilibrium structures and binding energies of the benzene complexes p-benzoquinones (PBQ) its negatively charged anionic species (PBQ− PBQ2−) have been investigated theoretically using second-order Moller-Plesset calculations. While neutral p-benzoquinone-benzene clusters (PBQ-Bz) prefer to a parallel displaced geometry (P-c), CH⋯π interactions (T-shaped geometries) prevail in di-anionic PBQ-benzene (PBQ2−-Bz) (T-e2−). Studies on dianionic showed that two nonbonded intermolecular compete most stable conformation. One is H-bonding interaction (C–H⋯O type) between carbonyl oxygen p-benzoquinone one hydrogen atoms benzene, other π–H π-electron cloud PBQ2− another atom benzene. Blueshifted H-bonds were observed T-shaped clusters. changes geometrical preference PBQ-Bz complex upon addition electrons would be useful designing optimized...