Abstract
In this work, we have obtained 1,1'-(3,4-diphenylthieno-[2,3-b]thiophene-2,5-diyl-)bis(propan-l-one) (3), via recrystallization of 1,1'-(3, 4-diphenylthieno[2,3-b]thiophene-2,5-diyl)bis(2-bromoethanone) (2) from a mixture of DMF and chloroform. Structure of compound 3 was confirmed by single X-ray diffraction. The compound crystallizes in the orthorhombic, Pbcn with a =13.6934 (5) (A) over circle, b =19.3166 (6) (A) over circle, c =7.4283 (3) (A) over circle, V = 1964.86 (12) ((A) over circle (3)), and Z = 4. Optimized molecular structure calculations with the aid of B3LYP/6-31G (d, p) DFT agreed well with experimental results obtained from X-ray data. Calculations revealed that the two bivalent sulfur atoms have electropositive nature whereas the two O-atoms are electronegative.