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Volumn 3, Issue 4, 1997, Pages 626-638

Dimethyl peroxide radical cation: A new theoretical and experimental approach to the C2H6O2/(·+) Potential energy surface

Author keywords

ab initio calculation; dimethyl peroxide; mass spectrometry; peroxides; radical ions

Indexed keywords


EID: 0031003304     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.19970030420     Document Type: Article
Times cited : (12)

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    • + describes the more common NR procedure in which projectile as well as product ions are positively charged.
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    • - means that cations were collided with a collision gas to produce anions.
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    • •+ connectivity.
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    • • distonic ion by ab initio calculations failed.
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    • The similarity between CA and NR/CA mass spectra has been interpreted as being indicative for a structurally "pure" ion beam formed in the ion source, see: P. C. Burgers, G. A. McGibbon, J. K. Terlouw, Chem. Phys. Lett. 1994, 224, 539.
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    • note
    • The C-H bond strength of neutral 1 is estimated on the basis of data for methanol as a model compound (ref. [48]).
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    • note
    • Some examples for large primary KIE values in the unimolecular decay of small organic cations have been reported earlier: a) see ref. [8]; b) R. D. Bowen, D. H. Williams, H. Schwarz, Angew. Chem. Int. Ed. Engl. 1979, 18, 451.
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    • Some examples for large primary KIE values in the unimolecular decay of small organic cations have been reported earlier: a) see ref. [8]; b) R. D. Bowen, D. H. Williams, H. Schwarz, Angew. Chem. Int. Ed. Engl. 1979, 18, 451.
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    • note
    • + and the reference CA spectrum of the proton-bound dimer of formaldehyde are probably due to differences in the internal energy content, which result from the different ionization methods (i.e. EI vs. CI).
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    • 2, see for example: a) K. Hiraoka, P. Kebarle, J. Am. Chem. Soc. 1977, 99, 366; b) B. Ruscic, J. Berkowitz, J. Chem. Phys. 1991, 95, 4033; c) L. A. Curtiss, L. D. Kock, ibid. 1991, 95, 4040; d) D. R. Yarkony, J. Am. Chem. Soc. 1992, 114, 5406.
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