Peroxyacetyl nitrate (PAN) is a fragile, highly reactive molecule which has proven difficult to characterize by mass spectrometry. This study investigates the use of a membrane introduction system to sample PAN and demonstrates that the molecular ions [MH] , [MH] À and M À \* can be generated under
Proton affinity of peroxyacetyl nitrate. A computational study of topical proton affinities
✍ Scribed by František Tureček
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 167 KB
- Volume
- 35
- Category
- Article
- ISSN
- 1076-5174
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this study, an evaluation has been made of the performance of the minimal STO-3G and the extended 4-3 iG basis sets, and of the effect of the rigid monomer r&riction in the calculation of the relative proton affinities of the bases H2C0, CH&HO, and HCOOH. The best agreement between the computed and
## Abstract An Erratum has been published for this article in Journal of Mass Spectrometry 37(2) 2002, 232. The proton affinity and gas‐phase basicity of proline were evaluated by using density functional theory coupling the B3‐LYP hybrid functional with the extended 6–311++G\*\* basis set. __Cis_