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.
A novel π-extended TTF derivative (C24H20N6S8, Mr = 649.02) has been synthesized and characterized by IR, 1H NMR and MS. The crystal structure was prepared by crystallization from CH2Cl2-Me0H. The crystal belongs to the monoclinic system, space group P21/c with a -5.465(5), b = 26.835(5), c = 10.180(5) , β = 101.929(5)°, V = 1460.7(15) 3, Z = 2, Dc = 1.476 g/cm3, F(000) = 668, μ = 0.638 mm"1, the final R = 0.0390 and wR= 0.0586 for 1694 observed reflections with Ⅰ > 2σ(Ⅰ). The structure reveals planarity of the two dithiole rings, different from the boat-shaped structure usually found in neutral derivatives of TTF. The central ring of the benzene also adopts a planar conformation, while it is twisted from planarity of the two dithiole rings and forms a dihedral angle of 61.8°. The molecule exhibits a three-dimensional supramolecular architecture constructed through hydrogen bonds. In the molecular structure a noticeable feature can be found that there exist S-S interactions which further reinforce the 3D supramolecular framework.
