Theoretical study of the electronic structure of HXY/XYH radicals (X=C, Si;Y=Q,S)

Journal of Chemical Physics

Volumn 127, Issue 16, 2007, Pages

  Pérez Juste, Ignacio ^a   Carballeira, Luis ^a  

^a UNIVERSITY OF VIGO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; GROUND STATE; HYDROGENATION; ISOMERS;

ANISOTROPIC HYPERFINE COUPLING CONSTANTS; HYDROGENATED COMPOUNDS; NATURAL BOND ORBITAL (NBO) METHOD;

FREE RADICALS;

EID: 36148978167     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2777138     Document Type: Article

References (57)

1. J. A. Austin, D. H. Levy, C. A. Gottlieb, and H. E. Radford, J. Chem. Phys. 60, 207 (1974).
2. B. J. Boland, J. M. Brown, and A. Carrington, Mol. Phys. 34, 453 (1977).
3. G. A. Blake, K. V. L. N. Sastry, and F. C. Delucia, J. Chem. Phys. 80, 95 (1984).
4. D. E. Milligan and M. E. Jacox, J. Chem. Phys. 41, 3032 (1964).
5. D. E. Milligan and M. E. Jacox, J. Chem. Phys. 51, 277 (1969).
6. R. N. Dixon, Trans. Faraday Soc. 65, 3141 (1969).
7. J. D. Tobiason, J. R. Dunlop, and E. A. Rohlfing, J. Chem. Phys. 103, 1448 (1995).
8. H. Habara, S. Yamamoto, C. Ochsenfeld, M. Head-Gordon, R. I. Kaiser, and Y. T. Yuan, J. Chem. Phys. 108, 8859 (1998).
9. H. Habara and S. Yamamoto, J. Chem. Phys. 112, 10905 (2000).
10. H. Habara, S. Yamamoto, and T. Amano, J. Chem. Phys. 116, 9232 (2002).
11. H. Habara and S. Yamamoto, J. Mol. Spectrosc. 219, 30 (2003).
12. R. J. Vanzee, R. F. Ferrante, and W. Weltner, J. Chem. Phys. 83, 6181 (1985).
13. M. Izuha, S. Yamamoto, and S. Saito, J. Mol. Struct. 413, 527 (1997).
14. F. X. Brown, S. Yamamoto, and S. Saito, J. Mol. Struct. 413, 537 (1997).
15. T. H. Dunning, J. Chem. Phys. 73, 2304 (1980).
16. J. M. Bowman, J. S. Bittman, and L. B. Harding, J. Chem. Phys. 85, 911 (1986).
17. M. Peric, C. M. Marian, and S. D. Peyerimhoff, J. Mol. Spectrosc. 166, 406 (1994).
18. M. Staikova, M. Peric, B. Engels, and S. D. Peyerimhoff, J. Mol. Spectrosc. 166, 423 (1994).
19. T. van Mourik, T. H. Dunning, and K. A. Peterson, J. Phys. Chem. A 104, 2287 (2000).
20. A. V. Marenich and J. E. Boggs, J. Phys. Chem. A 107, 2343 (2003).
21. A. V. Marenich and J. E. Boggs, J. Phys. Chem. A 108, 5431 (2004).
22. J. D. Goddard, Chem. Phys. Lett. 102, 224 (1983).
23. L. A. Curtiss, R. H. Nobes, J. A. Pople, and L. Radom, J. Chem. Phys. 97, 6766 (1992).
24. C. Ochsenfeld, R. I. Kaiser, Y. T. Lee, and M. Head-Gordon, J. Chem. Phys. 110, 9982 (1999).
25. B. Webster, J. Chem. Soc., Faraday Trans. 94, 1385 (1998).
26. B. Z. Chen and M. B. Huang, Chem. Phys. Lett. 308, 256 (1999).
27. N. D. K. Petraco, S. S. Wesolowski, M. L. Leininger, and H. F. Schaefer, J. Chem. Phys. 112, 6245 (2000).
28. A. I. Voranin, Chem. Phys. 297, 49 (2004).
29. F. Grein, Chem. Phys. 296, 71 (2004).
30. C. Puzzarini, J. Chem. Phys. 123, 024313 (2005).
31. G. Frenking and H. F. Schaefer, J. Chem. Phys. 82, 4585 (1985).
32. P. J. Bruna and F. Grein, Mol. Phys. 63, 329 (1988).
33. Y. M. Xie and H. F. Schaefer, J. Chem. Phys. 93, 1196 (1990).
34. D. J. Lucas, L. A. Curtiss, and J. A. Pople, J. Chem. Phys. 99, 6697 (1993).
35. Y. Yamaguchi, Y. M. Xie, S. J. Kim, and H. F. Schaefer, J. Chem. Phys. 105, 1951 (1996).
36. J. Koput, J. Phys. Chem. A 106, 12067 (2002).
37. P. J. Bruna and F. Grein, J. Phys. Chem. 96, 6617 (1992).
38. I. Perez-Juste, A. M. Grana, L. Carballeira, and R. A. Mosquera, J. Chem. Phys. 121, 10447 (2004).
39. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R.Cheeseman, J. J. A. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V Barone, B. Mennucci, M. Cossi, G. Scalmani, N Rega, G. A. Petersson, H Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. IshidaT. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenterg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W Chen, M. W. Wong, C. Gonzalez, J. A. Pople, GAUSSIAN03, Gaussian, Inc., Pittsburgh, PA, 2003.
40. J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 7211 (1980).
41. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985).
42. A. E. Reed and F. Weinhold, J. Chem. Phys. 83, 1736 (1985).
43. J. E. Carpenter and F. Weinhold, J. Mol. Struct.: THEOCHEM 46, 41 (1988).
44. J. K. Badenhoop and F. Weinhold, J. Chem. Phys. 107, 5406 (1997).
45. F. Weinhold, in Encyclopedia of Computational Chemistry, edited by P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, 1998), Vol. 3, p. 1792.
46. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, and F. Weinhold, NBO4.M., Theoretical Chemistry Institute, University of Wisconsin, Madison, 1999.
47. See EPAPS Document No. E-JCPSA6-127-301735 for six tables containing the NBO analysis of the CISD/6-311G**, QCISD/6-311G**, and CCSD/6-311G** wave functions computed on the B3LYP/6-311G* * geometries for the XY diatomic compounds (X=C,Si; Y=O,S) and their corresponding HXY/XYH radicals. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.htmi).
48. Reference bond lengths have teen also computed at the B3LYP/6-311G** level.
49. Pauling's electronegativities for the elements involved in the HXY/XYH compounds are H(2.2), C(2.55), 0(3.44), Si (1.9), and S(2.58).
50. T. Kudo and S. Nagase, Organometallics 5, 1207 (1986).
51. T. Kudo and S. Nagase, J. Phys. Chem. 88, 2833 (1984).
52. 2SiS are 0.7213/0.3468 and 0.7256/0.3633, respectively.
53. J. R. Morton, Chem. Rev. (Washington, D.C.) 64, 453 (1964).
54. D. Feller and E. R. Davidson, J. Chem. Phys. 80, 1006 (1984).
55. T. Momose, M. Yamaguchi, and T. Shida, J. Chem. Phys. 93, 7284 (1990).
56. E. Hirota, J. Mol. Struct. 146, 237 (1986).
57. R. W. Holmberg, J. Chem. Phys. 51, 3255 (1969).