摘要：We studied the dynamic structure of artificial quinone pool molecules by means of molecular simulations.
These compounds are giant molecules (~5 nm), consisting with a photoactive group (porphyrin) at the center and
up to three layers of surrounding quinones. The simulation indeed showed the average layer‐like structures of
the quinones, however the porphyrin was offset from the center of these layers because of the presence of a rigid
biphenyl spacer. The molecular framework was flexible enough to allow encounter of the quinone groups
belonging to the different layer, which can account for the experimental observation in photochemical quinone/
quinol conversion.
关键词：quinone pool, dendrimer, porphyrin, molecular dynamics simulation
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