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Crystal Structure and Vibrational Spectra of ClSO 2 NHC(O)F
Author(s) -
Leitz Dominik,
Stierstorfer Karin,
Kornath Andreas
Publication year - 2018
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201800077
Subject(s) - anhydrous , hydrogen fluoride , tetragonal crystal system , infrared spectroscopy , chemistry , crystallography , crystal structure , melting point , inorganic chemistry , organic chemistry
The reaction of chlorosulfonyl isocyanate (ClSO 2 NCO) with anhydrous hydrogen fluoride ( a HF) leads to the formation of ClSO 2 NHC(O)F. The title compound with a melting point of –38 °C is characterized by vibrational spectroscopy and a single crystal structure analysis. It crystallizes in the tetragonal space group I 4 1 / a with 16 formula units per unit cell. a = 11.1115(2) Å, c = 16.5654(6) Å. The experimental data are supported by quantum‐chemical calculations on the PBE1PBE/6‐311G(3pd,3df) level of theory.