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

Add time:08/03/2019    Source:sciencedirect.com

The new inorganic-organic iodate hybrid compound N-(3-ammonium propyl)-1, 3 diaminopropane tris iodate dehydrate [(C6H20N3) (IO3)3·2H2O] 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 (C6H20N3)3+cations, (IO3)- iodate anions and neutral water molecules linked via simple and bifurcated NH ⋯OI and O(W)H⋯OI 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 (βTot), 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.

We also recommend Trading Suppliers and Manufacturers of AMMONIUM IODATE (cas 13446-09-8). Pls Click Website Link as below: cas 13446-09-8 suppliers

Prev:NH4MSO4F (M = Mn, Fe, Co, Ni): A series of thermally stable transition metal fluorosulfates with KTP-type structure
Next:Influence of physicochemical properties of various soil types on iodide and iodate sorption)