Structural Investigation of Thiourea Dioxide in Superacids

In this study a vibrational spectroscopic investigation of thiourea dioxide [(H 2 N) 2 CSO 2 ] in the superacidic systems X F/ M F 5 ( X = H, D; M = As, Sb) as well as HF/GeF 4 is presented. The formed salts [( X 2 N) 2 CS(O X ) 2 ] 2+ 2[ M F 6 ] – are characterized by low temperature vibrational spectroscopy. In the case of 2[(H 2 N) 2 CS(OH) 2 ] 2+ [Ge 4 F 20 ] 4– · 4HF a single‐crystal X‐ray structure is reported. The salt crystallizes in the triclinic space group P 1 with one formula unit per unit cell. The results are discussed together with quantum‐chemical calculations at the PBE1PBE/6‐311G++(3df, 3pd) level of theory.