A theoretical study performed at B3LYP and CCSD(T) level of theory of the reaction of formation Of S3O+ in ionized carbonyl sulphide/disulpbur monoxide mixtures is reported here. The interaction of carbonyl sulphide with disulphur monoxide cation leads to three different [CS3O2](+) isomers, essentially formed by a S3O+ cation solvated by a CO molecule. The S3O+ cation is present in the three structures cis, trans and ring, showed also by the isolated S3O+ species. The complex with the ring S3O+ unit is the most stable, but a direct ath to its formation starting from OCS and S2O+ has not been found in the potential energy surface Of [CS3O2]+. This species can be obtained from the isomerization of the complexes containing the cis or trans S3O+ unit, overcoming relatively low barrier heights. (C) 2007 Elsevier B.V. All rights reserved.
Ionization of carbonyl sulphide/disulphur monoxide mixtures in atmospheric gases: A theoretical study of the formation of S3O+ ions / Marzio, Rosi; DE PETRIS, Giulia; Troiani, Anna. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 822:1-3(2007), pp. 153-157. [10.1016/j.theochem.2007.08.002]
Ionization of carbonyl sulphide/disulphur monoxide mixtures in atmospheric gases: A theoretical study of the formation of S3O+ ions
DE PETRIS, GIULIA;TROIANI, Anna
2007
Abstract
A theoretical study performed at B3LYP and CCSD(T) level of theory of the reaction of formation Of S3O+ in ionized carbonyl sulphide/disulpbur monoxide mixtures is reported here. The interaction of carbonyl sulphide with disulphur monoxide cation leads to three different [CS3O2](+) isomers, essentially formed by a S3O+ cation solvated by a CO molecule. The S3O+ cation is present in the three structures cis, trans and ring, showed also by the isolated S3O+ species. The complex with the ring S3O+ unit is the most stable, but a direct ath to its formation starting from OCS and S2O+ has not been found in the potential energy surface Of [CS3O2]+. This species can be obtained from the isomerization of the complexes containing the cis or trans S3O+ unit, overcoming relatively low barrier heights. (C) 2007 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
