Photoelectron spectroscopy of the trimethylene-methane negative ion. The singlet-triplet splitting of trimethylenemethane

Journal of the American Chemical Society

Volumn 118, Issue 2, 1996, Pages 475-476

  Wenthold, Paul G ^a   Hu, Jun ^b   Squires, Robert R ^b   Lineberger, W C ^a  

^a UNIVERSITY OF COLORADO   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000502494     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9532547     Document Type: Article

References (47)

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24. 2) splittings of 15.4 and 17.1 kcal/mol, respectively. Hrovat, D.; Borden, W. T. Personal communication of unpublished results.
25. 2) energy splitting has been obtained from CASPT2N(10,10)/cc-pVTZ calculations. Cramer, C. J.; Smith, B. A. J. Phys. Chem., submitted for publication.
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35. For a description of the instrument and experimental procedures, see: (a) Ervin, K. M.; Lineberger, W. C. In Advances in Gas-Phase Ion Chemistry; Adams, N. G., Babcock, L. M., Eds.; JAI Press: Greenwich, CT. 1992; Vol. 1. (b) Leopold, D. G.; Murray, K. K; Miller, A. E. S.; Lineberger, W. C. L. J. Chem. Phys. 1985, 82, 4849.
36. For a description of the instrument and experimental procedures, see: (a) Ervin, K. M.; Lineberger, W. C. In Advances in Gas-Phase Ion Chemistry; Adams, N. G., Babcock, L. M., Eds.; JAI Press: Greenwich, CT. 1992; Vol. 1. (b) Leopold, D. G.; Murray, K. K; Miller, A. E. S.; Lineberger, W. C. L. J. Chem. Phys. 1985, 82, 4849.
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38. Wenthold, P. G.; Polak, M.; Lineberger, W. C. J. Phys. Chem., submitted for publication.
39. Wenthold, P. G.; Hu, J.; Squires, R. R.; Lineberger, W. C. Manuscript in preparation.
40. 2 species and no imaginary frequencies.
41. Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1. All data taken from the NIST Negative Ion Energetics Database, Version 3.00, NIST Standard Reference Database 19B, October 1993.
42. Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1. All data taken from the NIST Negative Ion Energetics Database, Version 3.00, NIST Standard Reference Database 19B, October 1993.
43. Derived from acid-base bracketing experiments and energy-resolved endothermic proton transfer measurements. See also: Wenthold, P. G. Ph.D. Thesis, Purdue University, 1994.
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46. The C-H bond energy in 2-methylpropene is calculated to be 88.3 ± 2.3 kcal/mol using the gas-phase acidity of 2-methylpropene and the electron affinity of 2-methylallyl radical. See: Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744.
47. Getty, S. J.; Hrovat, D. A.; Xu, J. D.; Barker, S. A.; Borden, W. T. J. Chem. Soc., Faraday Trans. 1994, 90, 1689.