Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energies

Journal of the American Chemical Society

Volumn 116, Issue 8, 1994, Pages 3483-3493

  Carneiro, José Walkimar de M ^a   Schleyer, Paul von R ^b   Saunders, Martin ^c   Remington, Richard ^d   Schaefer, Henry F ^d   Rauk, Arvi ^e   Sorensen, Theodore S ^e  

^a FLUMINENSE FEDERAL UNIVERSITY   (Brazil)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c YALE UNIVERSITY   (United States)

^d UNIVERSITY OF GEORGIA   (United States)

^e UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

POTENTIAL ENERGY SURFACES; PROTONATED ETHANE;

ETHANE;

EID: 0028410218     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00087a039     Document Type: Article

References (72)

1. Olah, G.A., Prakash, G.K.S., Williams, R.E., Field, L.D., Wade, K. Hypercarbon Chemistry, Wiley-Interscience: New York, 1987; p 148f.
2. Olah, G.A., Prakash, G.K.S., Sommer, J. Superacids; Wiley-Interscience: New York, 1985; p 125f.
3. Vogel, P. Carbocation Chemistry, Elsevier: Amsterdam, 1985; pp 63, 103, 167.
4. Olah, G. J. Am. Chem. Soc. 1972, 94, 808-820.
5. Tal'roze, V.L., Lyubimova, A.K. Dokl. Akad. Nauk SSSR 1952, 86, 909-912.
6. Chem. Abstr. 1953, 47, 2590g.
7. Wexler, S., Jesse, N. J. Am. Chem. Soc. 1962, 84, 3425-3432.
8. Field, F.H., Franklin, J.L., Munson, M.S.B. J. Am. Chem. Soc. 1963, 85, 3575-3583.
9. Field, F.H., Munson, M.S.B. J. Am. Chem. Soc. 1965, 87, 3289-3294.
10. Munson, M.S.B., Field, F.H. J. Am. Chem. Soc. 1965, 87, 3294-3299.
11. Aquilanti, V., Volpi, G.G. J. Chem. Phys. 1966, 44, 2307-2313.
12. Field, F.H. Acc. Chem. Res. 1968, 1, 42-49.
13. Olah, G.A., Lukas, J. J. Am. Chem. Soc. 1967, 89, 2227-2228.
14. Olah, G.A., Klopman, G., Schlosberg, R.H. J. Am. Chem. Soc. 1969, 91, 3261-3268.
15. Olah, G.A., Halpern, Y., Shen, J., Mo, Y.K. J. Am. Chem. Soc. 1971, 93, 1251-1256.
16. Olah, G.A., Olah, J.A. J. Am. Chem. Soc. 1971, 93, 1256-1259.
17. Olah, G.A., Mo, Y.K., Olah, J.A. J. Am. Chem. Soc. 1973, 95, 4939-4951.
18. Olah, G.A., DeMember, J.R., Shen, J. J. Am. Chem. Soc. 1973, 95, 4952-4956.
19. Olah, G.A., Halpern, Y., Shen, J., Mo, Y.K. J. Am. Chem. Soc. 1973, 95, 4960-4970.
20. Hiraoka, K., Kebarle, P. J. Chem. Phys. 1975, 63, 394-397.
21. Hiraoka, K., Kebarle, P. J. Am. Chem. Soc. 1975, 7, 4179-4183.
22. French, M., Kebarle, P. Can. J. Chem. 1975, 53, 2268-2274.
23. Hiraoka, K., Kebarle, P. Can. J. Chem. 1975, 53, 970-972.
24. Hiraoka, K., Kebarle, P. J. Am. Chem. Soc. 1976, 98, 6119-6125.
25. Hiraoka, K., Kebarle, P. Adv. Mass Spectrom. 1978, 7b, 1408-1418.
26. Huntress, W.T., Jr. J. Chem. Phys. 1972, 56, 5111-5120.
27. Herman, Z., Hierl, P., Lee, A., Wolfgang, R. J. Chem. Phys. 1969, 51, 454-455.
28. Ding, A., Henglein, A., Lacmann, K. Z. Naturforsch. 1968, 23A, 780-781.
29. Abramson, F.P., Futrell, J.H. J. Chem. Phys. 1966, 45, 1925-1931.
30. Bohme, D.K., Fennelly, P., Hemsworth, R.S., Schiff, H.I. J. Am. Chem. Soc. 1973, 95, 7512-7513.
31. Weiner, J., Smith, G.P.K., Saunders, M., Cross, R.J., Jr. J. Am. Chem. Soc. 1973, 95, 4115-4120.
32. Heck, A.J.R., deKoning, L.J., Nibbering, N.M.M. Int. J. Mass. Spectrom. Ion Processes 1992, 117, 145.
33. Yeh, L.I., Price, J.M., Lee, Y.T. J. Am. Chem. Soc. 1989, 111, 5597-5604.
34. Lathan, W.A., Hehre, W.J., Pople, J.A. J. Am. Chem. Soc. 1971, 93, 808-815.
35. Lathan, W.A., Lehre, W.J., Curtiss, L.A., Pople, J.A. J. Am. Chem. Soc. 1971, 93, 6377-6387.
36. Hariharan, P.C., Lathan, W.A., Pople, J.A. Chem. Phys. Lett. 1972, 14, 385-388.
37. Schleyer, P.v.R., Apeloig, Y., Arad, D., Luke, B.T., Pople, J.A. Chem. Phys. Lett. 1983, 95, 477.
38. Raghavachari, K., Whiteside, R.A., Pople, J.A., Schleyer, P.v.R. J. Am. Chem. Soc. 1981, 103, 5649-5657.
39. Schleyer, P.v.R., Carneiro, J.W. de M. J. Comput. Chem. 1992, 13, 997-1003.
40. Schreinei, P.R., Kim, S.-J., Schleyer, P.v.R., Schaefer, H.F., III. J. Chem. Phys. 1993, 99, 3716-3720.
41. Random, L., Poppinger, D., Haddon, R.C. In Carbonium Ions; Olah, G.A., Schleyer, P.v.R., Eds., Wiley-Interscience: New York, 1976; Vol. 5, Chapter 38.
42. Hehre, W.J. In Applications of Electronic Structure Theory, Schaefer, H.F., III, Ed., Plenum: New York, 1977; Chapter 7.
43. Köhler, H.-J., Lischka, H. Chem. Phys. Lett. 1978, 58, 175-179.
44. Poirier, R.A., Constantin, E., Abbo, J.C., Peterson, M.R., Csizmadia, I.G. J. Mol. Struct. (THEOCHEM) 1982, 88, 343-355.
45. Frisch, M.J., Head-Gordon, M., Trucks, G.W., Foresman, J.B., Schlegel, M.B., Raghavachari, K., Robb, M.A., Binkley, J.S., Gonzales, C., DeFrees, D.J., Fox, D.J., Whiteside, R.A., Seeger, R., Melius, C.F., Baker, J., Martin, R.L., Kahn, L.R., Stewart, J.J.P., Topiol, S., Pople, J.A. Gaussian 90; Gaussian Inc.: Pittsburgh, PA, 1990.
46. Amos, R.D., Rice, J.E. CADPAC: The Cambridge Analytic Derivatives Package, Issue 4.0; Cambridge: U.K., 1987.
47. The Carnegie-Mellon Quantum Chemistry Archive, 3rd ed., Whiteside, R.A., Frisch, M.J., Pople, J.A., Eds., Department of Chemistry, Carnegie-Mellon University, Pittsburgh, PA, 1983.
48. Hehre, W.J., Radom, L., Schleyer, P.v.R., Pople, J.A. Ab Initio Molecular Orbital Theory; Wiley-Interscience: New York, 1986.
49. Hout, R.F., Jr., Levi, B.A., Hehre, W.J. J. Comput. Chem. 1982, 3, 234-250.
50. Buzek, P., Schleyer, P.V.R., Sieber, S., Koch, W., Carneiro, J.W. de M., Vancik, H., Sunko, D.E. J. Chem. Soc., Chem. Commun. 1991, 671-674.
51. Buzek, P., Schleyer, P.v.R., Vancik, H., Sunko, D.E. J. Chem. Soc., Chem. Commun. 1991, 1538-1540.
52. Komornicki, A., Dixon, D.A. J. Chem. Phys. 1987, 103, 5625-5634.
53. Lias, S.G., Liebman, J.F., Levin, R.D. J. Phys. Chem. Ref. Data 1984, 13, 695-808.
54. Traeger, J.C., McLoughlin, R.G. J. Am. Chem. Soc. 1981, 103, 3647-3652.
55. Baer, T. J. Am. Chem. Soc. 1980, 102, 2482-2483.
56. Bohme, D.K., Mackay, G.I. J. Am. Chem. Soc. 1981, 103, 2173-2175.
57. Rosenstock, H.M., Buff, R., Ferreira, M.A.A., Lias, S.G., Parr, A.C., Stockbauer, R.L. J. Am. Chem. Soc. 1982, 104, 2337-2345.
58. Bohme, D.K., Mackay, G.I., Schiff, H.I. J. Chem. Phys. 1980, 73, 4976-4986.
59. Pople, J.A., Curtiss, L.A. J. Phys. Chem. 1987, 91, 155-162.
60. Dixon, D.A., Lias, S.G. In Molecular Structure and Energetics; Liebmann, J.F., Greenberg, A., Eds., VCH Publishers, Inc.: Weinheim, Germany, 1987; Vol. 2, Chapter 7.
61. Aue, D.H., Bowers, M.T. In Gas-Phase Ion Chemistry; Bowers, M.T., Ed., Academic Press: New York, 1979; Vol. 2.
62. DeFrees, D.J., McLean, A.D. J. Comput. Chem. 1986, 7, 321-333.
63. Adams, N.G., Smith, D., Tichy, M., Javahery, G., Twiddy, N.D., Ferguson, E.E. J. Chem. Phys. 1989, 91, 4037-4042.
64. Lias, S.G., Bartness, J.E., Liebmann, J.F., Holmes, J.L., Levin, R.D., Mallard, W.G. J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1.
65. McMahon, T.B., Kebarle, P. J. Am. Chem. Soc. 1985, 107, 2612-2617.
66. Lossing, F.P., Semeluk, G.P. Can. J. Chem. 1970, 48, 955-965.
67. Chong, S.-L., Franklin, J.L. J. Am. Chem. Soc. 1972, 94, 6347-6351.
68. McCulloh, K.E., Dibeler, M.H. J. Chem. Phys. 1976, 64, 4445-4450.
69. Rosenstock, H.M., Draxl, K., Steiner, B.W., Herron, J.T. J. Phys. Chem. Ref. Data 1977, 6, Suppl. 1.
70. Houle, F.A., Beauchamp, J.L. J. Am. Chem. Soc. 1979, 101, 4067-4074.
71. Anicich, V.H., Blake, G.A., Kim, J.K., McEwan, M.J., Huntress, W.T., Jr. J. Phys. Chem. 1984, 88, 4608-4617.
72. Shields, G.C., Moran, T.F. J. Phys. Chem. 1985, 89, 4027-4031.