See all entries for this property (31 total)
Crystal system: monoclinic
| a: | 12.3353 Å |
| b: | 12.2206 Å |
| c: | 32.2371 Å |
| α: | 90° |
| β: | 94.296° |
| γ: | 90° |
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 4X4X2
Level of relativity: atomic ZORA
Basis set definition: intermediate
See all entries for this property (31 total)
Crystal system: monoclinic
| a: | 12.3353 Å |
| b: | 12.2206 Å |
| c: | 32.2371 Å |
| α: | 90° |
| β: | 94.296° |
| γ: | 90° |
Starting materials: Lead(II) iodide, 2-phenethylamine (PEA), HI, diethyl ether
Product: orange needle-like crystals
Description: a round bottom flask containing ethanol and PEA was cooled to 0 degree C. To it, a stoichiometric amount of concentrated hydroiodic acid was added. After stirring the solution for 1 hour, all volatiles were removed using a rotary evaporator. The remaining solid is PEAI salt. It was washed with diethyl ether and dried under vacuum at 50°C overnight. Stoichiometric amounts of PbI2 and PEAI were added to concentrated stabilized aqueous HI (concentrations of around 0.25-0.30M of Pb2+). The solution was heated and stirred at 140ºC for an hour, and the clear solutions cooled slowly to room temperature.
Method: Single Crystal X-ray Diffraction
Description: Data was collected with a BrukerX8 CCD area detector diffractometer, with Mo Kα radiation (0.71073Å) at 100 K. SAINT and SADABS packages were used for data reduction and absorption corrections, respectively.