Rotational conformers and nuclear spin isomers of carbonyl diisothiocyanate.

Nuclear spin isomers of molecules play a pivotal role in our understanding of quantum mechanics and can have significant implications for various fields. In this work, we report the isolation and characterization of stable nuclear spin isomers as well as conformational isomers of a reactive compound, namely carbonyl diisothiocyanate. It can exist as three rotational conformers, two of which, the - and -, were observed in a pulsed supersonic jet by chirped pulse Fourier transform microwave spectroscopy in the 2-12 GHz frequency region.

Thiocarbonyl Pseudohalides - The Curious Case of Thiocarbonyl Dithiocyanate.

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.

Double Addition vs. Ring Closure: Systematic Reactivity Study of CO(NCO) and CO(NCS) towards Hydrogen Halides.

The reactivity of carbonyl diisocyanate, CO(NCO) , and carbonyl diisothiocyanate, CO(NCS) with nucleophiles shows different patterns: Whereas carbonyl diisocyanate adds two equivalents of nucleophile forming carbonyl bis(carbamoylhalides), carbonyl diisothiocyanate only adds one equivalent and undergoes intramolecular ring closure, resulting in the formation of substituted thiadiazines. In this study we have reacted both carbonyl diisocyanate and carbonyl diisothiocyanate with the full series of hydrogen halides HF to HI, isolating carbonyl bis(carbamoylfluoride) (1), -chloride (2), -bromide (3), and -iodide (4) as well as (6-chloro-2,3-dihydro-2-thioxo-4H-1,3,5-thiadiazin-4-one (5), and 6-bromo-2,3-dihydro-2-thioxo-4H-1,3,5-thiadiazin-4-one (6). The compounds were analysed by single-crystal X-ray diffraction, NMR spectroscopy, IR and Raman spectroscopy, and elemental analysis.

A Crystallographic, Spectroscopic, and Computational Investigation of Carbonyl and Oxalyl Diisothiocyanate.

Carbonyl diisothiocyanate () and oxalyl diisothiocyanate () were synthesized by reactions of phosgene and oxalyl chloride with ammonium thiocyanate, respectively. Their structures were elucidated by single-crystal X-ray diffraction. exhibits weak intermolecular S-O contacts forming a loosely connected network of molecules, whereas exhibits weak intermolecular C-O contacts resulting in the formation of layers.

Measuring photoelastic coefficients with Schaefer-Bergmann diffraction.

A novel technique for measuring the relative photoelastic coefficients using Schaefer-Bergmann diffraction is introduced and applied to fused silica and -. The measurements of fused silica agree with the accepted values to within 0.4%, and the - measurements are verified with results presented in this paper from the established Dixon method.

Complete elastic constants of α-BaBO: Schaefer-Bergmann acousto-optic diffraction and resonant ultrasound spectroscopy.

Both Schaefer-Bergmann diffraction and resonant ultrasound spectroscopy were used to measure the six independent elastic-stiffness coefficients of the trigonal, non-piezoelectric crystal α-BaBO. The two measurement sets resulted in a root-mean-square variance of 1.2%.