Thiocarbonyl Pseudohalides - The Curious Case of Thiocarbonyl Dithiocyanate.
Jonathan PfeifferHennes GüntherPatrick FuzonFlorian WeigendFrank TamborninoPublished in: Chemistry (Weinheim an der Bergstrasse, Germany) (2024)
Thiocarbonyl dithiocyanate (1) and chlorothiocarbonyl thiocyanate (2) were synthesized from thiophosgene and ammonium or silver thiocyanate, respectivley. Their crystal structures show syn-anti (1) and syn (2) conformations, which were confirmed in the bulk phases by powder X-ray diffraction, vibrational spectroscopy and DFT calculations. Further calculations explain the isolation of the kinetic reaction products by a lower transition states opposed to the thermodynamic reaction products. Reaction of 1 with ethanol gave a dithiobiuret derivative (3). In a proof-of-principle study we show that it in turn can be used for the complexation of nickel to yield (4).
Keyphrases
- density functional theory
- molecular dynamics simulations
- molecular dynamics
- high resolution
- molecular docking
- electron transfer
- single molecule
- crystal structure
- magnetic resonance imaging
- living cells
- electron microscopy
- monte carlo
- computed tomography
- oxide nanoparticles
- solid state
- magnetic resonance
- carbon nanotubes
- raman spectroscopy