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CS2O+ and CS2O in the gas phase: an experimental and computational study
Giulia de Petris1, Anna Troiani, Marzio Rosi
1Dipartimento 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
The Journal of Chemical Physics
|November 5, 2005
Summary
Researchers identified the structures of CS2O+ ions and CS2O molecules using mass spectrometry. Theoretical calculations and experiments confirmed the CS2O+ ions exist as SCSO+ and SCOS+ isomers.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Spectroscopy
Background:
- The study of small, reactive molecules like CS2O is crucial for understanding chemical bonding and reaction mechanisms.
- Characterizing transient species in the gas phase presents significant experimental challenges.
Purpose of the Study:
- To prepare and structurally characterize the CS2O+ ion and CS2O molecule in the gas phase.
- To elucidate the isomeric structures of CS2O+ and the neutral CS2O species.
- To compare experimental findings with theoretical predictions.
Main Methods:
- Mass spectrometric techniques were employed for the preparation and characterization of isolated CS2O+ ions and CS2O molecules.
- High-level computational methods, including B3LYP and CCSD(T), were used for theoretical analysis.
- Neutralization-reionization mass spectrometry (NRMS) was utilized to characterize the neutral CS2O species.
Main Results:
- Experimental and theoretical analyses converged on identifying the CS2O+ ion as a mixture of SCSO+ and SCOS+ isomers.
- Theoretical calculations predicted several possible CS2O+ isomers, including SSCO+, O(CS2)+, SCSO+, SCOS+, and S(COS)+.
- The neutral CS2O molecule was characterized as a stable species with a lifetime greater than or equal to 2 microseconds.
Conclusions:
- The combined experimental and theoretical approach successfully identified the primary isomeric forms of the CS2O+ ion.
- The neutral CS2O molecule is a relatively long-lived species in the gas phase.
- This study provides valuable insights into the structure and stability of sulfur-carbon-oxygen compounds.