The first experimental detection of CS2OH is reported. CS2OH 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 CS2OH+ ion, prepared in the source of a multisector mass spectrometer by suitable ion-molecule reactions. The vertical formation process allowed characterization of CS2OH by structural analysis of CS2OH+. Theoretical calculations were performed at the B3LYP/6-311 + G(2dp) and CCSD(T)/aug-cc-pVTZ//B3LYP/6-311 + G(2d,p) levels of theory. The computed structure and stability of CS2OH and CS2OH+ as well as the energetics of the involved processes satisfactorily fit with the experimental results.
Direct experimental observation of CS2OH / DE PETRIS, Giulia; Marzio, Rosi; Troiani, Anna. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 7:11(2006), pp. 2352-2357. [10.1002/cphc.200600515]
Direct experimental observation of CS2OH
DE PETRIS, GIULIA;TROIANI, Anna
2006
Abstract
The first experimental detection of CS2OH is reported. CS2OH 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 CS2OH+ ion, prepared in the source of a multisector mass spectrometer by suitable ion-molecule reactions. The vertical formation process allowed characterization of CS2OH by structural analysis of CS2OH+. Theoretical calculations were performed at the B3LYP/6-311 + G(2dp) and CCSD(T)/aug-cc-pVTZ//B3LYP/6-311 + G(2d,p) levels of theory. The computed structure and stability of CS2OH and CS2OH+ as well as the energetics of the involved processes satisfactorily fit with the experimental results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
