Experimental and theoretical study on a novel supramolecular complex constructed from benzenetetracarboxylatic acid and 1,2,3,4-tetra(4-pyridlyl)thiophene

Hydrothermal reaction of benzenetetracarboxylatic acid (H₄BTC) with 1,2,3,4-tetra(4-pyridlyl)thiophene (TPT) afforded a novel supramolecular complex [(H₄BTC))(TPT)]_n (1), which was characterized by FT-IR spectroscopy, elemental analysis, luminescence and thermogravimetric analysis. X-ray single-crystal diffraction reveals that 1 exhibits a one-dimensional (1-D) wave-shape chain assembled through strong hydrogen bonds. Density functional theory (DFT) calculations show that the optimized structures closely resemble the experimental structures. The electronic absorption spectrum of the model dimer in its singlet state has been studied by a time-dependent DFT (TD-DFT) calculation and the nature of the molecular orbitals involved in the fluorescent property was verified.