Structure of C6H9S+ Ion from Electron Ionization: Metastable Ion Fragmentations and Ab Initio Calculations (Density Functional Theory)
✍ Scribed by C. Pepe; M. E. Alikhani
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 148 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0951-4198
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✦ Synopsis
Kinetic energy release values in a metastable transition prove that the structures of the fragment ions C 6 H 9 S + , obtained from electron ionization of cyclic thioethers which are dimethyl disulfide derivatives of 1,4-hexadiene, 2,6-octadiene and 1,6-heptadiene are identical in spite of the different fragmentation pathways. The use of ab initio calculations, in particular the program system GAUSSIAN 94/DFT (Density Functional Theory) using the 6-31G* basis, allows the determination of geometrical parameters of several isomeric structures of the fragment ion C 6 H 9 S + and the choice of the most stable structure after calculation of their energies.