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 τ ≥ 2 μs
CS2O+ and CS2O in the gas phase: an experimental and computational study / DE PETRIS, Giulia; Troiani, Anna; M., Rosi. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 123:16(2005), pp. 164307-1-164307-9. [10.1063/1.2065207]
CS2O+ and CS2O in the gas phase: an experimental and computational study
DE PETRIS, GIULIA;TROIANI, Anna;
2005
Abstract
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 τ ≥ 2 μsI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
