@article{bd601c882d674602af9373479947af46,
title = "A Crystallographic, Spectroscopic, and Computational Investigation of Carbonyl and Oxalyl Diisothiocyanate: Inorganic Chemistry",
abstract = "Carbonyl diisothiocyanate (1) and oxalyl diisothiocyanate (2) were synthesized by reactions of phosgene and oxalyl chloride with ammonium thiocyanate, respectively. Their structures were elucidated by single-crystal X-ray diffraction. 1 exhibits weak intermolecular S-O contacts forming a loosely connected network of molecules, whereas 2 exhibits weak intermolecular Ccarbonyl-O contacts resulting in the formation of layers. Both compounds were further characterized by nuclear magnetic resonance, infrared, and Raman spectroscopy. Quantum-chemical calculations reproduced the experimental structures and enabled the interpretation of the vibrational spectra.",
keywords = "Chlorine compounds, Nitrogen compounds, Quantum chemistry, Single crystals, Ammonium thiocyanate, Computational investigation, Connected networks, Diisothiocyanate, Oxalyl chloride, Quantum chemical calculations, Single crystal x-ray diffraction, Nuclear magnetic resonance spectroscopy",
author = "C. Trost and J. Pfeiffer and A. Pachkovska and F. Tambornino",
note = "Funding Information: The Fonds der Chemischen Industrie is gratefully acknowledged for a Liebig Fellowship for F.T. and a Ph.D. fellowship for J.P. F.T. thanks Prof. S. Dehnen for her generous support. The authors also thank Dr. H. L. Deubner and J. Bandemehr for assistance with single-crystal X-ray structure determination of carbonyl diisothiocyanate, Dr. X. Xie for N NMR measurements, Prof. F. Kraus for access to a Raman spectrometer, and Prof. A. Karttunen for assistance with DFT methods. 15 Publisher Copyright: {\textcopyright} 2021 The Authors. Published by American Chemical Society.",
year = "2021",
month = jul,
day = "2",
doi = "10.1021/acs.inorgchem.1c01421",
language = "English",
volume = "60",
pages = "10722--10728",
journal = "Inorg. Chem.",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "14",
}