The structure of gaseous carbon tetraiodide from electron diffraction and all carbon iodides, CIn (n = 1-4), and their dimers, C2I2n (n = 1-3) from high-level computation. Any other carbon-iodide species in the vapor?

Structural Chemistry

Volumn 12, Issue 5, 2001, Pages 377-391

  Hargittai, Magdolna ^a   Schultz, György ^a   Schwerdtfeger, Peter ^b   Seth, Michael ^c  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b UNIVERSITY OF AUCKLAND   (New Zealand)

^c UNIVERSITY OF CALGARY   (Canada)

Author keywords

ab initio calculation; C2I2; C2I4; C2I6; Carbon diiodide; Carbon tetraiodide; Carbon triiodide; Electron diffraction; Molecular structure; Singlet triplet separation; Substituted carbenes

Indexed keywords

EID: 0000339693     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1011960320787     Document Type: Article

References (57)

1. Liebman, J. F.; Simons, J. In Molecular Structure and Energetics; Liebman, J. F.; Greenberg, A., Eds.; VCH Publishers: New York, 1986; Vol. 1, p. 51.
2. Sendt, K.; Bacskay, G. B. J. Chem. Phys. 2000, 112, 2227 and references therein.
3. See, e.g.; (a) Davidson, E. R. In Biradicals; Borden, W. T., Ed.; Wiley (Interscience): New York, 1982;
4. (b) Shenll, C. D.; Van Huis, T. J.; Yamaguchi, Y.; Schaefer III, H. F. J. Mol. Struct. (Theochem) 1997, 400, 139.
5. Gutsev, G. L.; Ziegler, T. J. Phys. Chem. 1991, 95, 7220.
6. Russo, N.; Sicilia, E.; Roscano. M. J. Chem. Phys. 1992, 97, 5031.
7. Gobbi, A.; Frenking, G. J. Chem. Soc. Chem. Commun. 1993, p. 1162.
8. Gobbi, A.; Frenking, G. Bull Chem. Soc. Jpn. 1993, 66, 3153.
9. Irikura, K. K.; Goddard, W. A. III; Beauchamp, J. L. J. Amer. Chem. Soc. 1992, 114, 48.
10. Lee, E. P. F.; Dyke, J. M.; Wright, T. G. Chem. Phys. Lett. 2000, 326, 143.
11. Hajgato, B.; Nguyen, H. M. T.; Veszprémi, T.; Nguyen, M. T. Phys. Chem. Chem. Phys. 2000, 2, 5041.
12. Schwartz, R. L.; Davico, G. E.; Ramond, T. M.; Lineberger, W. C. J. Phys. Chem. A 1999, 103, 8213.
13. Barden, C. J.; Schaefer, H. F., III. J. Chem. Phys. 2000, 112, 6515.
14. Brodersen, S.; J. Mol. Spectrosc. 1991, 145, 331.
15. Morino, Y. Nakamura, Y. Iijima, T. J. Chem. Phys. 1960, 32, 643.
16. Thomassen, H.; Hedberg, K. J. Mol. Struct. 1990, 240, 151.
17. Kirchoff, W. H.; Lide, D. R.; Powel, F. X. J. Mol. Spectrosc. 1973, 47, 491.
18. Fujitake, M.; Hirota, E. J. Chem. Phys. 1989, 91, 3426.
19. Ivey, R. C.; Schulze, P. D.; Leggett, T. L.; Kohl, D. A. J. Chem. Phys. 1974, 60, 3174.
20. Hargittai, I.; Tremmel, J.; Kolonits, M. Hung. Sci. Instrum. 1980, 50, 31.
21. Witt, W. Z. Naturforsch. 1964, 19A, 1363.
22. Ross, A. W.; Fink, M.; Hilderbrandt, R.; Wang, J.; Smith, V. H. Jr. In International Tables for Crystallography, C; Wilson, A. J. C., Ed.; Kluwer: Dordrecht, 1995; pp. 245-338.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scusena, G. E.; Robb, M. A.; Ceeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Peterson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
24. Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karlström, G.; Lindh, R.; Malmqvist, P. A.; Neogrady, P.; Olsen, J; Roos, B. O.; Sadlej, A. J.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Widmark, P. O. MOLCAS4, University of Lund, Sweden, 1994.
25. Dunning, T. H. Jr. J. Chem. Phys. 1989, 90, 1007.
26. The Stuttgart group pseudopotentials and valence basis sets can be obtained from: http://www.theochem.uni-stuttgart.de/pseudopoten tials/.
27. (a) Douglas, M.; Kroll, N. M. Ann. Phys. (N. Y.) 1974, 82, 89;
28. (b) Hess, B. A. Phys. Rev. A 1986, 33, 3742.
29. Stammreich, H.; Tavares, Y.; Bassi, D. Spectrochim. Acta 1961, 17, 661.
30. (a) Wilson, S. In Methods in Computational Chemistry; Wilson, S., Ed.; Plenum Press: New York, 1992; Vol. 4, p. 1;
31. (b) Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Kellö, V.; Lindh, R.; Malmqvist, P.-Aa.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. MOLCAS2, University of Lund, Sweden, 1991.
32. Schwerdtfeger, P.; Szentpaly, L. v.; Vogel, K.; Silberbach, H.; Stoll, H.; Preuss, H. J. Chem. Phys. 1986, 84, 1606.
33. Barrow, F. R.; Yee, K. K. J. Chem. Soc. Faraday Trans. II. 1973, 69, 684.
34. Inorganic Syntheses, Vol. III. Audrieth, L. F. (Editor-in-Chief), McGraw-Hill Book Co. NewYork. 1950, p. 38.
35. See, for example, (a) Bartell, L. S., J. Chem. Phys. 1955, 23, 1219;
36. (b) Hargittai, M.; Hargittai, I. Intern. J. Quantum Chem. 1992, 44, 1057.
37. (a) Réffy, B.; Kolonits, M.; Schulz, A.; Klapötke, T. M.; Hargittai, M. J. Amer. Chem. Soc. 2000, 122, 3127;
38. (b) Réffy, B.; Kolonits, M.; Hargittai, M. J. Mol. Struct. 1998, 445, 139;
39. (c) Molnár, J.; Marsden, C. J.; Hargittai, M. J. Phys. Chem. 1995, 99, 9062.
40. Hargittai, M.; Réffy, B.; Kolonits, M.; Marsden, C.; Heully, J.-L. J. Amer. Chem. Soc. 1997, 119, 9042.
41. α parameter refers to the distance between average nuclear positions and basically differs from the equilibrium distance only by a term expressing the stretching anharmonicity in molecular vibrations.
42. Hedberg, L.; Mills, I. M. J. Mol. Spectroscopy 1993, 160, 117.
43. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure: IV. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
44. Strand, T. G. Acta Chem. Scand. 1967, 21, 2111.
45. (a) Goates, S. R.; Bartell, L. S. J. Chem. Phys. 1982, 77, 1874;
46. (b) Bartell, L. S.; Stanton, J. F. J. Chem. Phys. 1984, 81, 3792.
47. Tomioka, H. Account. Chem. Res. 1997, 30, 315.
48. Gillespie, R.; Hargittai, I. The VSEPR Model of Molecular Geometry; Allyn and Bacon: Boston, 1991.
49. Otah, K.; Davidson, E. R.; Morokuma, K. J. Amer. Chem. Soc. 1985, 107, 3466.
50. Cheung, L. M.; Sundberg, K. R.; Ruedenberg, K. Intern. J. Quantum Chem. 1979, 16, 1103.
51. Hoffmann, R.; Gleiter, R.; Mallory, F. B. J. Amer. Chem. Soc. 1970, 92, 1460.
52. Cioslowski, J.; Edgington, L.; Stefanov, B. B. J. Amer. Chem. Soc. 1995, 117, 10381.
53. Schultz, G.; Kolonits, M.; Hargittai, M. Struct. Chem. 2000, 11, 161.
54. (a) Kaufman, J. J.; Koski, W. S.; Roszak, S.; Balasubramanian, K. Chem. Phys. 1996, 204, 233;
55. (b) Roszak, S.; Kaufman, J. J.; Koski, W. S.; Vijayakumar, M.; Balasubramanian, K. J. Chem. Phys. 1994, 101, 2978;
56. Roszak, S.; Vijayakumar, M.; Balasubramanian, K.; Koski, W.S. Chem. Phys. Lett. 1993, 208, 225.
57. Moore, C. E., Atomic Energy Levels, Natl. Bur. Stand. Circ. No. 467, U. S. Government Printing Office, Washington, D.C., 1958.