Direct experimental observation of CS2OH.
The first experimental detection of CS(2)OH is reported. CS(2)OH was observed for about one microsecond after its formation, as an intact isolated species in the gas phase. It was generated by electron transfer to the CS(2)OH(+) ion, prepared in the source of a multisector mass spectrometer by suitable ion-molecule reactions. The vertical formation process allowed characterization of CS(2)OH by structural analysis of CS(2)OH(+). Theoretical calculations were performed at the B3LYP/6-311+G(2d,p) and CCSD(T)/aug-cc-pVTZ//B3LYP/6-311+G(2d,p) levels of theory. The computed structure and stability of CS(2)OH and CS(2)OH(+) as well as the energetics of the involved processes satisfactorily fit with the experimental results.
de Petris
Giulia
G
Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università La Sapienza, P.le Aldo Moro 5, 00185 Roma, Italy. giulia.depetris@uniroma1.it
Rosi
Marzio
M
Troiani
Anna
A
D002244:Carbon / Q000737:chemistry*; D002621:Chemistry / Q000379:methods; D002627:Chemistry, Physical / Q000379:methods*; D005609:Free Radicals; D006878:Hydroxides / Q000737:chemistry; D007477:Ions; D013058:Mass Spectrometry / Q000379:methods*; D008956:Models, Chemical; D012984:Software; D013455:Sulfur / Q000737:chemistry*; D013816:Thermodynamics; D013997:Time Factors
D005609:Free Radicals; D006878:Hydroxides; D007477:Ions; D013455:Sulfur; D002244:Carbon; C031356:hydroxide ion