The title compound, [Ag(C₁₅H₁₁N₄O₂S)]_n, was synthesized by the reaction of 4-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzoic acid (Hptmba) with silver nitrate and triethylamine at room temperature. The asymmetric unit contains one crystallographically independent Ag^I cation and one ptmba⁻ ligand. Each Ag^I cation is tricoordinated by two carboxylate O atoms and one tetrazole N atom from three different ptmba⁻ ligands, displaying a distorted T-shaped geometry. Three Ag^I cations are linked by tris-monodentate bridging ptmba⁻ ligands to form a one-dimensional double chain along the c axis, which is further consolidated by an intrachain π–π contact with an offset face-to-face distance of 4.176 (3) Å between the centroids of two adjacent aromatic rings in neighbouring benzoate groups. The one-dimensional chains are linked into a three-dimensional supramolecular framework by additional π–π interchain interactions, viz. of 3.753 (3) Å between two phenyl substituents of the tetrazole rings and of 4.326 (2) Å between a benzoate ring and a tetrazole ring. Thermogravimetric analysis and the fluorescence spectrum of the title compound reveal its good thermal stability and a strong green luminescence at room temperature.

A new thiotetrazole compound, 4-((1-phenyl-1H-tetrazol-5-ylthio)methyl) benzoic acid (1), has been synthesized and characterized by elemental analysis, ¹H and ¹³C NMR, ESI-MS, FT-IR, UV–vis, fluorescence spectra, and single-crystal X-ray diffraction analysis. The structural analysis reveals that compound 1 adopts a nonplanar geometric structure and exhibits an extensive but not uniform π delocalization with all members of the tetrazolyl ring and the exocyclic sulfur atom. A density functional theory (DFT) calculation at B3LYP/6-31G** level of theory was performed to elucidate the structure of this thiotetrazole system. And the time-dependent DFT (TD-DFT) calculations of absorption spectra reveal two electron-transition bands derived from the contribution of π π* transitions, which are in agreement with experimental results. Moreover, compound 1 exhibits a blue-light emission (λ_em = 441 nm) in the solid state at room temperature. © 2012 Wiley Periodicals, Inc. Heteroatom Chem 23:435–443, 2012; View this article online at wileyonlinelibrary.com. DOI 10.1002/hc.21034