Ground state vibrations of biphenylene: Experiment and theory

Journal of Molecular Structure: THEOCHEM

Volumn 417, Issue 3, 1997, Pages 223-236

  Kautz, Ingo ^a   Koch, Thorsten ^a   Malsch, Karsten ^a   Hohlneicher, Georg ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

Ab initio calculations; Biphenylene; Ground state vibrational spectroscopy; Matrix isolation spectroscopy; Molecular structure

Indexed keywords

EID: 0003143725     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00010-9     Document Type: Article

References (42)

1. T. Elsaesser, F. Lärmer, W. Kaiser, B. Dick, M. Niemeyer, W. Lüttke, Chem. Phys. 126 (1988) 405.
2. B. Nickel, J. Hertzberg, Chem. Phys. 132 (1989) 219.
3. J. Hertzberg, B. Nickel, Chem. Phys. 132 (1989) 235.
4. R.M. Hochstrasser, J. Chem. Phys. 33 (1960) 950.
5. R.M. Hochstrasser, Can. J. Chem. 39 (1961) 765.
6. R.M. Hochstrasser, R.D. McAlpine, J. Chem. Phys. 44 (1966) 3325.
7. C. Pecile, B. Lunelli, J. Chem. Phys. 48 (1968) 1336.
8. I. Zanon, J. Chem. Soc., Faraday Trans. 2 69 (1973) 1164.
9. A. Girlando, C. Pecile, J. Chem. Soc., Faraday Trans. 2 69 (1973) 818.
10. T. Hoshi, H. Yamamoto, T. Migauchi, S. Mori, M. Kobayashi, Y. Tanizaki, Berichte der Bunsengesellschaft fuer Physikalische Chemie 86 (1982) 330.
11. H. Yamaguchi, M. Ata, F.W. McOrnie, J.W. Barton, H.J. Baumann, J. Chem. Soc. Faraday Trans. 2 79 (1983) 599.
12. B. Dick, G. Hohlneicher, Chem. Phys. 94 (1985) 131.
13. V.T. Bich, R. Bini, P.R. Salvi, R. Marconi, Chem. Phys. Lett. 175 (1990) 413.
14. M. Suarez, C. Devadoss, G.B. Schuster, J. Phys. Chem. 97 (1993) 9299.
15. C. Gellini, P.R. Salvi, N. Orlic, Chem. Phys. Lett. 246 (1995) 335.
16. G. Marconi, Chem. Phys. Lett. 169 (1990) 617.
17. P. Swiderek, M. Micheaud, G. Hohlneicher, L. Sanche, Chem. Phys. Lett. 178 (1991) 289.
18. F. Negri, M.Z. Zgierski, J. Chem. Phys. 97 (1992) 7124.
19. Z.B. Maksic, D. Kovacek, M. Eckert-Maksic, M. Böckmann, M. Klessinger, J. Phys. Chem. 99 (1995) 6410.
20. T.H. Lowry, K. Schueller-Richardson, Mechanism and Theory in Organic Chemistry, Harper and Row, New York, 1976.
21. G. Hohlneicher, J. Wolf, Berichte der Bunsengesellschaft fuer Physikalische Chemie 99 (1995) 366.
22. F. Negri, M. Zgierski, J. Chem. Phys. 104 (1996) 3486.
23. I. Kautz, Ph.D. Thesis, Köln, 1995.
24. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Steward, J. Am. Chem. Soc. 107 (1985) 3902.
25. SPARTAN, version 4.0, Wavefunction, Inc., 18401 Von Karman Ave., #370 Irvine, CA 92715, USA, © 1995 Wavefunction, Inc.
26. R. Zimmermann, J. Mol. Struct. 377 (1996) 35.
27. W.B. Collier, T.D. Klots, Spectrochim. Acta, Part A 51 (1995) 1255.
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision B.1, Gaussian, Inc., Pittsburgh, PA, 1995.
29. A. Becke, J. Chem. Phys. 96 (1992) 2155; 97 (1992) 9173; 98 (1993) 5648.
30. A. Becke, J. Chem. Phys. 96 (1992) 2155; 97 (1992) 9173; 98 (1993) 5648.
31. A. Becke, J. Chem. Phys. 96 (1992) 2155; 97 (1992) 9173; 98 (1993) 5648.
32. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
33. S. Liffson, A. Warshel, J. Chem. Phys. 49 (1968) 5116. A. Warshel, M. Karplus, J. Am. Chem. Soc. 94 (1972) 5612.
34. S. Liffson, A. Warshel, J. Chem. Phys. 49 (1968) 5116. A. Warshel, M. Karplus, J. Am. Chem. Soc. 94 (1972) 5612.
35. M. Eckert-Maksic, M. Hodoscek, D. Kovacek, Z.B. Maksic, K. Poljanec, Chem. Phys. Lett. 171 (1990) 49.
36. K.J. Fawcett, J. Trotter, Acta Crystallographia 20 (1966) 87.
37. A. Yokozeki, C.F. Wilcox, S.A. Bauer, J. Am. Chem. Soc. 96 (1974) 1028.
38. J. Almlöf, T.H. Fischer, P.C. Gassman, A. Ghosh, M. Häser, J. Phys. Chem. 97 (1993) 10964.
39. M. Merchan, E. Orté, B.O. Roos, Chem. Phys. Lett. 221 (1994) 136.
40. M. Roeb, Ph.D. Thesis, Köln, 1996.
41. G. Rauhut, P. Pulay, J. Phys. Chem. 99 (1995) 3093.
42. G. Herzberg, Molecular Spectra and Molecular Structure, vol. 2, Infrared and Raman Spectra of Polyatomic Molecules, Van Nostrand Reinhold, New York, 1945.