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 thermogravi metric analysis. X-ray single-crystal diffraction reveals that I exhibits a one-dimensional (I -D) wave-shape chain assembled through strong hydrogen bonds. Density functional theory (DIFT) calculations show that the optimized structures closely resemble the experimental structures. The electronic absorption spectrum of the model climer in its singlet state has been studied by a time-dependent DIFT (TD-DFT) calculation and the nature of the molecular orbitals involved in the fluorescent property was verified. (c) 2008 Elsevier B.V. All rights reserved.