CS2O+ and CS2O in the gas phase: an experimental and computational study.
The CS2O+ ion and CS2O molecule were prepared and structurally characterized by mass spectrometric techniques as isolated species in the gas phase. The theoretical analysis, performed by B3LYP and CCSD(T) computational methods, predicted different CS2O+ isomers, SSCO+, O(CS2)+, SCSO+, SCOS+ and S(COS)+, and structurally related singlet and triplet CS2O. Experiment and theory agree in identifying the obtained CS2O+ ions as a mixture of SCSO+ and SCOS+ isomers. CS2O neutral species, prepared by neutralization-reionization mass spectrometry, were directly characterized as intact, long-lived species with a lifetime tau > or =2 micros.
de Petris
Giulia
G
Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università degli Studi di Roma La Sapienza, Piazzale Aldo Moro 5, 00185 Roma, Italy. guilia.depetris@uniromal.it
Troiani
Anna
A
Rosi
Marzio
M
D002586:Cesium / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D005740:Gases; D007477:Ions; D013058:Mass Spectrometry / Q000379:methods; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D010087:Oxides / Q000737:chemistry*; D012984:Software; D013696:Temperature; D013816:Thermodynamics
D005740:Gases; D007477:Ions; D010087:Oxides; D002586:Cesium