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Structure of C 6 H 9 S + Ion from Electron Ionization: Metastable Ion Fragmentations and Ab Initio Calculations (Density Functional Theory)
Author(s) -
Pepe C.,
Alikhani M. E.
Publication year - 1997
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/(sici)1097-0231(19970115)11:1<109::aid-rcm672>3.0.co;2-r
Subject(s) - chemistry , metastability , fragmentation (computing) , ion , ab initio , ionization , density functional theory , computational chemistry , electron ionization , ionization energy , kinetic energy , atomic physics , organic chemistry , physics , computer science , operating system , quantum mechanics
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. © 1997 John Wiley & Sons, Ltd.