Synthesis,Crystal Structure and Prosperities of 10-(4,5-Dibenzylthio-1,3-dithiol-2-ylidene)anthracen-9(10H)-one

【摘要】 The title compound 10-(4,5-dibenzylthio-1,3-dithiol-2-ylidene)anthracen-9(10H)-one(C31H22OS4) has been synthesized, and its crystal structure was prepared by crystallization from CH2Cl2-MeOH.The crystal belongs to the triclinic system, space group P1 with a = 10.9758(3), b = 11.4241(4), c = 11.7460(2) , α = 62.379(2), β = 81.227(3), γ = 80.321(2)°, Mr = 538.73, V = 1281.69(7) 3, Z = 2, Dc = 1.396 g/cm3, F(000) = 560, μ = 0.395 mm-1, the final R = 0.0291 and wR = 0.0739.The molecular structure is severely distorted from planarity.The central ring of anthraquinone moiety adopts a boat conformation, while the two outer benzene rings are tilted in the opposite direction to form a dihedral angle of 23.65o.The photocurrent generation was measured and an anodic photocurrent response was obtained.The electronic spectrum was studied by using TDDFT method on the basis of optimized geometries with B3LYP method.The obtained results are in good agreement with the experimental values.更多还原

【Abstract】 The title compound 10-(4,5-dibenzylthio-1,3-dithiol-2-ylidene)anthracen-9(10H)-one(C31H22OS4) has been synthesized, and its crystal structure was prepared by crystallization from CH2Cl2-MeOH.The crystal belongs to the triclinic system, space group P1 with a = 10.9758(3), b = 11.4241(4), c = 11.7460(2) , α = 62.379(2), β = 81.227(3), γ = 80.321(2)°, Mr = 538.73, V = 1281.69(7) 3, Z = 2, Dc = 1.396 g/cm3, F(000) = 560, μ = 0.395 mm-1, the final R = 0.0291 and wR = 0.0739.The molecular structure is severely distorted from planarity.The central ring of anthraquinone moiety adopts a boat conformation, while the two outer benzene rings are tilted in the opposite direction to form a dihedral angle of 23.65o.The photocurrent generation was measured and an anodic photocurrent response was obtained.The electronic spectrum was studied by using TDDFT method on the basis of optimized geometries with B3LYP method.The obtained results are in good agreement with the experimental values.更多还原