Density functional theory study of molecular structures and vibrational spectra of 3,4- and 2,3-pyridyne

Journal of Physical Chemistry

Volumn 100, Issue 9, 1996, Pages 3430-3434

  Liu, Ruifeng ^a   Tate, Dennis R ^a   Clark, Jeffrey A ^a   Moody, Paula R ^a   Van Buren, Alex S ^a   Krauser, Joel A ^a  

^a EAST TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748501708     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9515693     Document Type: Article

References (57)

1. Reinecke, M. G. Tetrahedron 1982, 38, 427.
2. den Hertog, H. J.; van der Plas, H. C. Adv. Heterocycl. Chem. 1965, 4, 121.
3. Kauffmann, T. Angew. Chem., Int. Ed. Engl. 1965, 4, 543.
4. Hoffmann, R. W. Dehydrobenzene and Cycloalkynes; Academic Press: New York, 1967.
5. Reinecke, M. G. In Reactive Intermediates; Abramovitch, R. A., Ed.; Plenum Press: New York, 1981; Vol. 2.
6. Kauffmann, T.; Wirthwein, R. Angew. Chem., Int. Ed. Engl. 1971, 10, 20.
7. van der Plas, H. C.; Roeterdink, F. In The Chemistry of Functional Groups, Supplement C: The Chemistry of Triple Bonded Functional Groups; Patai, S., Roppoport, Z., Eds.; Wiley: New York, 1983.
8. Nam, H.-H.; Leroi, G. E. J. Am. Chem. Soc. 1988, 110, 4096.
9. Nam, H.-H.; Leroi, G. E.; Harrison, J. F. J. Phys. Chem. 1991, 95, 6514.
10. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, B136, 864.
11. Kohn, W.; Sham, L. Phys. Rev. 1965, A140, 1133.
12. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
13. Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1992, 197, 499.
14. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1992, 98, 5612.
15. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
16. Ziegler, T. Chem. Rev. 1991, 91, 651;
17. Can. J. Chem. 1995, 73, 743.
18. Dixon, D. A.; Andzelm, J.; Fitzgerald, G.; Wimmer, E. J. Phys. Chem. 1991, 95, 9197.
19. Handy, N. C.; Murray, C. W.; Amos, R. D. J. Phys. Chem. 1993, 97, 4392 and references therein.
20. (a) Zhou, X.; Wheeless, C. J. M.; Liu, R. Vibrational Spectroscopy, in press.
21. (b) Wheeless, C. J. M.; Zhou, X.; Liu, R. J. Phys. Chem. 1995, 99, 12488.
22. Lee, T. J.; Rice, R. E.; Scuseria, G. E.; Sachaefer III, H. F. Theor. Chim. Acta 1989, 75, 81.
23. Barone, V. J. Chem. Phys. 1994, 101, 6834.
24. Barone, V.; Adamo, C.; Francesco, L. J. Chem. Phys. 1995, 102, 364.
25. Gaussian 92/DFT, Revision F.3: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1993.
26. Becke, A. D. Phys. Rev. 1988, A38, 3098.
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
28. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
29. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
30. Hehre, W. J.; Ditchfield, R. D.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
31. (a) Sorensen, G. O.; Mahler, L.; Rastrup-Anderson, N. J. Mol. Struct. 1974, 20, 119.
32. (b) Pychhout, W.; Horemans, N.; Alsenoy, C. van; Geise, H. J.; Rankin, D. W. H. J. Mol. Struct. 1987, 156, 315.
33. Kraka, E.; Cremer, D. J. Am. Chem. Soc. 1994, 116, 4929.
34. Thomas, J. R.; DeLeeuw, B. J.; Vacek, G.; Schaefer III, H. F. J. Chem. Phys. 1993, 98, 1336.
35. Bartell, L. S.; Roth, E. A.; Hollowell, C. D.; Kuchitsu, K.; Young, J. E. J. Chem. Phys. 1965, 42, 2683.
36. Kuchitsu, K. J. Chem. Phys. 1968, 49, 4456.
37. Lafferty, W. J.; Thibault, R. J. J. Mol. Spectrosc. 1964, 14, 79.
38. (a) Scheiner, A. C.; Schaefer III, H. F. Chem. Phys. Lett. 1991, 77, 471.
39. Scheiner, A. C.; Schaefer III, H. F.; Liu, B. J. Am. Chem. Soc. 1989, 111, 3118.
40. (b) Liu, R.; Zhou, X.; Pulay, P. J. Phys. Chem. 1992, 96, 8336.
41. Pulay, P.; Torok, F. Acta Chim. Sci. Hung. 1965, 47, 273.
42. Chapman, O. L.; Mattes, K.; McIntosh, C. L.; Pacansky, J.; Calder, G. V.; Orr, G. J. Am. Chem. Soc. 1973, 95, 6134.
43. Chapman, O. L.; Chang, C.-C.; Kolc, J.; Rosenquist, N. R.; Tomioka, H. J. Am. Chem. Soc. 1975, 97, 6586.
44. Dunkin, I. R.; MacDonald, J. G. J. Chem. Soc., Chem. Commun. 1979, 772.
45. Nam, H.-H.; Leroi, G. E. J. Mol. Struct. 1987, 157, 301.
46. Wentrup, C.; Blanch, R.; Briehl, H.; Gross, G. J. Am. Chem. Soc. 1988, 110, 1874.
47. Leopold, D. G.; Miller, A. E. S.; Lineberger, W. C. J. Am. Chem. Soc. 1986, 108, 1379.
48. Radziszewski, J. G.; Hess Jr., B. A.; Zahradnik, R. J. Am. Chem. Soc. 1992, 114, 52.
49. Scheiner, A. C.; Schaefer III, H. F. J. Am. Chem. Soc. 1992, 114, 4758.
50. Scott, A. P.; Radom, L. Chem. Phys. Lett. 1992, 200, 15.
51. Liu, R.; Zhou, X. Chem. Phys. Lett. 1993, 212, 702.
52. Scott, A. P.; Radom, L. Chem. Phys. Lett. 1993, 212, 705.
53. Adam, W.; Grimson, A.; Hoffmann, R. J. Am. Chem. Soc. 1969, 91, 2590.
54. Dewar, M. J. S.; Ford, G. P. J. Chem. Soc., Chem. Commum. 1977, 539.
55. Radom, L.; Nobes, R. H.; Underwood, D. J., Lee, W.-K. Pure Appl. Chem. 1986, 58, 75.
56. Nam, H.-H.; Leroi, G. E. Tetrahedron Lett. 1990, 31, 4837.
57. Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Isr. J. Chem. 1993, 33, 345.