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In recent decades to design and synthesis some stilbene derivatives as efficient two-photo absorption triplet photosensitizes has attracted a considerable amount of attention especially to obtain it’s single crystals.In this work,we synthesized several bromine-substituted p-nitrostilbene derivatives,which were purified by silicagel column and then recrystallized with benzene.The single crystals of the derivatives were analyzed by X-ray diffraction.We performed cooperative experimental and molecular modeling to reveal the interrelationship between the numbers of substituted bromine atoms and the structural characteristics and one- and two-photo optical properties of the derivative.