Vivekananda, Shetty ; Srinivas, Ragampeta ; Manoharan, Mariappan ; Jemmis, Eluvathingal D. (1999) Generation and identification of ionic and neutral dithioformic acid [HC(S)SH]·+/o, dimercaptocarbene [HSCSH]·+/o, and dithiirane [H2C(S2)]·+/o: a neutralization-reionization mass spectrometry and theoretical study The Journal of Physical Chemistry A, 103 (26). pp. 5123-5128. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp984558t
Related URL: http://dx.doi.org/10.1021/jp984558t
Abstract
Results of tandem mass spectrometric experiments characterize both ionic and neutral dithioformic acid a, dimercaptocarbene b, and dithiirane c in the gas phase. Observed collisional activation spectra of the ion at m/z 78 from compounds ethyl carbamoylmethane dithioate 1, 5-amino-1,3,4-thiadiazole-2-thiol 2, and rhodanine 3 and 1,2-dithiacyclopentane 4 are most compatible with the connectivities a, b, and c, respectively. The NRMS experiments on these structurally characterized ions reveal that the neutral dithioformic acid a, dimercaptocarbene b, and dithiirane c are viable species in the gas phase. Relative energies of the CH2S2 isomers and their radical cations calculated at the B3LYP/6-31G** level support these experimental observations. Comparisons are made between the relative energies of the oxygen and sulfur analogues. The high relative energy of dioxirane g in relation to dithiirane c makes the former a difficult target for experimental observation.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 82695 |
| Deposited On: | 14 Feb 2012 11:44 |
| Last Modified: | 14 Feb 2012 11:44 |
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