Synthesis, crystal structure, vibrational spectra, optical and DFT study of N-(3-ammonium propyl)-1, 3 diaminopropane tris iodate dehydrate [(C6H20N3) (IO3)3·2H2O]

Abstract The new inorganic-organic iodate hybrid compound N-(3-ammonium propyl)-1, 3 diaminopropane tris iodate dehydrate [(C 6 H 20 N 3 ) (IO 3 ) 3 ·2H 2 O] denoted as BATID was synthesized and characterized by single X-ray diffraction. This iodate salt crystallizes in the orthorhombic system with acentric space group Aba2. The crystal structure consists of discrete ionic entities of (C 6 H 20 N 3 ) 3+ cations, (IO 3 ) - iodate anions and neutral water molecules linked via simple and bifurcated N H ⋯O I and O(W) H⋯O I hydrogen bonds. TG analysis agrees well with the XRD data showing that the crystal structure of BATID is hydrated. DSC measurement shows that BATID compound exhibits a single phase transition around 361 K. DFT calculation were performed to optimize the molecular geometry and to calculate harmonic vibrational frequencies, electric dipole moments (μ), first Hyperpolarizability (β Tot ), atomic Mulliken charges and HOMO-LUMO properties using B3LYP method with (6-311 + G*, LanLD2Z (ECP)) mixed basis sets. The calculated structural parameters (bond lengths and angles) are in good agreement with the experimental XRD data. An optical analysis was also undertaken using reflectance diffuse UV–visible and fluorescence spectroscopy showing that BATID has wide transparent windows as well as two strong blue–violet fluorescence emissions at room temperature.