13C dipolar NMR spectrum of matrix-isolated o-benzyne-1,2-13C2

Journal of the American Chemical Society

Volumn 118, Issue 4, 1996, Pages 846-852

  Orendt, Anita M ^a   Facelli, Julio C ^a   Radziszewski, Juliusz G ^c   Horton, W James ^a   Grant, David M ^a   Michl, Josef ^b  

^a UNIVERSITY OF UTAH   (United States)

^b UNIVERSITY OF COLORADO   (United States)

^c NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000237308     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953417r     Document Type: Article

References (47)

1. Chapman, O. L ; Mattes, K ; McIntosh, C. L.; Pacansky, J.; Calder, G. V.; Orr. G. J. Am. Chem. Soc. 1973, 95, 6134.
2. Chapman, O. L.; Chang, C.-C.; Kolc, J.; Rosenquist, N. R.; Tomioka, H. J. Am. Chem. Soc. 1975, 97, 6586.
3. Laing, J. W.; Berry, R. S. J. Am. Chem. Soc. 1976, 98, 660.
4. Dunkin, I. R.; MacDonald, J. G. J. Chem. Soc., Chem. Commun. 1979, 772.
5. Dewar, M. J. S ; Ford, G. P.; Rzepa, H. S. J. Mol. Struct. 1979, 51, 275.
6. Nam, H.-H.; Leroi, G. E Spectrochim. Acta. Part A 1985, 41, 67.
7. Radom, L ; Nobes, R. H.; Underwood, D. J.; Li, W.-K Pure Appl. Chem. 1986, 58, 75.
8. Leopold, D. G.; Miller, A. E. S.; Lineberger, W. C. J. Am. Chem. Soc. 1986, 108, 1379.
9. Nam, H.-H.; Leroi, G. E. J. Mol. Struct. 1987, 157, 301.
10. Wentrup, C ; Blanch, R.; Briehl, H.; Gross, G. J. Am. Chem. Soc. 1988, 110, 1874.
11. Scheiner, A C.; Schaefer, H. F., III; Liu, B. J. Am Chem. Soc. 1989, 111, 3118.
12. Simon, J. G. G.; Munzel, N., Schweig, A. Chem. Phys. Lett. 1990, 170, 187.
13. Scheiner, A. C , Schaefer, H. F., III. Chem. Phys. Lett. 1991, 177, 471.
14. Radziszewski, J. G.; Hess, B. A., Jr., Zahradnik, R. J. Am. Chem. Soc. 1992, 114, 52.
15. Bludsky, O ; Spirko, V , Kobayashi, R ; Jorgensen, P. Chem. Phys Lett 1994, 228, 568
16. (a) Zilm, K. W.; Grant, D. M. J. Am. Chem. Soc. 1981, 103, 2913.
17. (b) Zilm, K W.; Beeler, A. J ; Grant, D. M.; Michl, J.; Chou, T C.; Allred, E. L. J. Am. Chem. Soc. 1981, 103, 2119.
18. Power, W. P.; Wasylishen, R. E. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: San Diego, CA, 1991; Vol. 23, p 1.
19. Beeler, A. J.; Orendt, A. M.; Grant, D. M.; Cutts, P. W.; Michl, J.; Zilm, K. W.; Downing, J W.; Facelli, J. C.; Schindler, M. S.; Kutzelnigg, W. J. Am. Chem. Soc. 1984, 106, 7672.
20. Facelli, J. C.; Grant, D. M. Theor. Chim. Acta 1987, 71, 277.
21. Iuliucci, R. J.; Facelli, J. C., Alderman, D. W.; Grant, D. M. J. Am. Chem. Soc. 1995, 117, 2336 and previous papers in series.
22. May, E. L.; Millican, R. C.; Mehler, A. H. J. Org. Chem. 1962, 27, 2274.
23. Brandsma, L.; Verkruijsse, H. D. Synthesis 1978, 290.
24. Orendt, A. M.; Bai, S.; Grant, D. M.; Michl, J. Manuscript in preparation.
25. Alderman, D. W.; Solum, M. S.; Grant, D. M. J. Chem. Phys. 1986, 84, 3717.
26. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett 1989, 162, 165.
27. Häser, M., Ahlrichs, R.; Baron, H. P., Weis, P ; Horn, H. Theor. Chim Acta 1992, 83, 455.
28. Stanton, J. F.; Gauss, J.; Watts, J. D., Lauderdale, W. J.; Bartlett, R. J. ACES II Program System Release 2.0 QTP: University of Florida: Gainesville, FL, 1994.
29. Modern Density Functional Theory, Seminario, J. M , Politzer, P., Eds ; Theoretical and Computational Chemistry, Elsevier Science; New York. 1995, Vol 2.
30. (a) Lee, C.; Yang, W.; Parr, R. G. Phys Rev. 1988, B37, 785.
31. (b) Becke, A. D. Phys. Rev. 1988, A38, 3098.
32. Frisch, M. J.; Trucks, G. W., Schegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K., Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Ciolowski, J.; Stefanov, B. B.; Nanayakkara, A ; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P., Head-Gordon, M.; Gonzales, C., Pople, J. A. Gaussian 94 (Revision A.1); Gaussian, Inc.: Pittsburgh, PA, 1995.
33. Fox, D. Personal Communication
34. Ditchfield, R. Mol. Phys. 1974, 27, 789.
35. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
36. Jameson, A. K., Jameson, C. J. Chem. Phys. Lett. 1987, 134, 461.
37. van Dongen Torman, J.; Veeman, W. S.; de Boer, E. J. Magn. Reson. 1978, 32, 49.
38. Bates, R. B.; Cutler, R. S. Acta Crystallogr. 1977, B33, 893.
39. 13C NMR Spectroskopie: Thieme: Stuttgart, Germany, 1984; p 493.
40. Haase, J.; Krebs, A. Z. Naturforsch A 1971, 26, 1190.
41. Chestnut, D. B. In Annual Reports on NMR Spectroscopy; Webb, G A . Ed.; Academic Press: San Diego, 1994, Vol. 29, p 71
42. Facelli, J. C.; Orendt, A. M : Gram, D. M ; Michl. J. Chem. Phys. Lett. 1984, 112, 147
43. Hansen, Aa. E.; Bouman, T. D. J. Chem Phys. 1989, 91, 3552.
44. Anet, F. A L ; O'Leary, D J. In Concepts in Magnetic Resonance; Traficante, D D., Ed., NMR Concepts: Kingston, RI. 1991; Vol. 3, p 193.
45. Lindh, R., Lee, T. J.; Bernhardsson, A., Persson, B. J.; Karlström, G. J. Am. Chem. Soc. 1995, 117, 7186
46. Liu, R.; Zhou, X.; Pulay, P. J. Phys Chem. 1992, 96, 8336.
47. Wenthold, P. G.; Squires, R. R. J. Am. Chem. Soc. 1994, 116, 6401.