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

被引：5

作者：

Pfeiffer, Jonathan ^{[1
]}

Trost, Clemens ^{[1
]}

Pachkovska, Anna ^{[1
]}

Tambornino, Frank ^{[1
]}

机构：

[1] Philipps Univ Marburg, Fachbereich Chem, Wissensch Zentrum Mat Wissensch WZMW, D-35043 Marburg, Germany

来源：

INORGANIC CHEMISTRY | 2021年 / 60卷 / 14期

关键词：

CRYSTAL-STRUCTURES; DIISOCYANATE; FREQUENCIES;

D O I：

10.1021/acs.inorgchem.1c01421

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Carbonyl diisothiocyanate (1) and oxalyl diisothio-cyanate (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.

引用

页码：10722 / 10728

页数：7

共 35 条

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