Advertisement

Determination of the Structures of Organic Molecules by Computer Evaluation and Simulation of Infrared and Raman Spectra

  • Bernhard Schrader
  • Daniel Bougeard
  • Werner Niggemann
Part of the The IBM Research Symposia Series book series (IRSS)

Abstract

A non-linear molecule with n atoms is able to perform 3n-6 different normal vibrations. Depending on the molecular symmetry these vibrations are visible as bands in the infrared and the Raman spectrum, each with a typical intensity. This means: the frequency and intensity values of both vibrational spectra supply about 3(3n-6) different data for each definite kind of molecules.

Keywords

RAMAN Spectrum Dipole Moment Force Field Force Constant Vibrational Spectrum 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. (1).
    M. Schubert, Exp. Techn. Physik 6, 203 (1958).Google Scholar
  2. (2).
    K. Frei, Hs.H. Günthard, J. Opt. Soc. Amer. 51, 83 (1961).CrossRefGoogle Scholar
  3. (3).
    C.T.J. Alkemade et al., Spectrochim. Acta 33 B, 383 (1978)Google Scholar
  4. (3)a.
    G.D. Butilier et al, Spectrochim. Acta 33 B, 401 (1978).Google Scholar
  5. (4).
    A. Savitzky, M.J.E. Golay, Anal. Chem. 36, 1627 (1964); see also: Anal. Chem. 44, 1906 (1972).CrossRefGoogle Scholar
  6. (5).
    J.P. Porchet, Hs.H. Günthard, J. Phys. E. Sci. Instr. 3, 261 (1970).CrossRefGoogle Scholar
  7. (6).
    R.N. Jones et al., Computer Programs for Infrared Spectrophotometry, NRCC Bull., 11–17 (1968–1977).Google Scholar
  8. (7).
    W. Niggemannn, W.R. Leupold, C. Domingo, B. Schrader, to be published.Google Scholar
  9. (8).
    W. Niggemann, B. Schrader, to be published.Google Scholar
  10. (9).
    G.T. Rasmussen, T.L. Isenhour, Appl. Spectr. 33, 371 (1979),CrossRefGoogle Scholar
  11. (9)a.
    see further H. Günzler, H. Böck, IR-Spektroskopie, Verlag Chemie, Weinheim 1975, page 324.Google Scholar
  12. (10).
    CS. Rann, Anal. Chem. 44, 1669 (1972).CrossRefGoogle Scholar
  13. (11).
    W.R. Leupold, Dissertation, Dortmund 1978.Google Scholar
  14. (12).
    W.W. Coblentz, Investigations of Infrared Spectra, Carnegie Institution, Washington 1905.Google Scholar
  15. (13).
    L.J. Bellamy, The Infrared Spectra of Complex Molecules, 3rd Edition, Chapman and Hall, London 1975;Google Scholar
  16. (13)a.
    L.J. Bellamy, Advances in Infrared Group Frequencies, Chapmann and Hall, London 1975.Google Scholar
  17. (14).
    N.B. Colthup, L.H. Daly, S.E. Wiberley, Introduction to Infrared and Raman Spectroscopy, Acad. Press, New York, 2nd Edition 1975.Google Scholar
  18. (15).
    B. Schrader, W. Meier, Fresenius’ Z. Anal. Chem. 275, 177 (1975).CrossRefGoogle Scholar
  19. (16).
    C.G.A. v. Eijk, J.H. van der Maas, Fresenius’ Z. Anal. Chem. 291 308 (1978).CrossRefGoogle Scholar
  20. (17).
    E.B. Wilson, J.C. Decius, P.C. Cross, Molecular Vibrations, McGraw Hill, New York 1955.Google Scholar
  21. (18).
    J.C. Decius, J. Chem. Phys. 17, 1315 (1949).CrossRefGoogle Scholar
  22. (19).
    J.H. Schachtschneider, Reports 231/64 and 53/65 Shell Development Co., Emeryville California (1964) (1965).Google Scholar
  23. (20).
    T. Shimanouchi, Computer Programs for Normal Coordinate Treatment of Polyatomic Molecules, Tokyo (1968).Google Scholar
  24. (21).
    R.N. Jones, Computer Programs for Infrared Spectrophotometry NRCC Bull. 15 (1976).Google Scholar
  25. (22).
    T. Shimanouchi, H. Matsuura, Y. Ogawa and I. Harada, J. Phys. Chem. Ref. Data 7 (4), 1323 (1978).CrossRefGoogle Scholar
  26. (23).
    D.F. Mcintosh, M.R. Peterson, QCPE 10, 342 (1977).Google Scholar
  27. (24).
    D.E. Mann, T. Shimanouchi, J.H. Meal, L. Faro, J. Chem. Phys. 27, 43 (1957).CrossRefGoogle Scholar
  28. (25).
    J. Overend, J.R. Scherer, Spectrochim. Acta 19, 1567 (1963).CrossRefGoogle Scholar
  29. (26).
    B. Crawford, J. Overend, J. Mol. Spectrosc. 12, 307 (1964).CrossRefGoogle Scholar
  30. (27).
    M. Gussoni, G. Zerbi, Chem. Phys. Lett. 2, 145 (1968).CrossRefGoogle Scholar
  31. (28).
    W.M.A. Smit, F.A. Roos, Mol. Phys. 36, 1017 (1978).CrossRefGoogle Scholar
  32. (29).
    H.C. Urey, C.A. Bradley, Phys. Rev. 38, 1969 (1931).Google Scholar
  33. (30).
    T. Shimanouchi, Pure Appl. Chem. 12, 131 (1963).CrossRefGoogle Scholar
  34. (31).
    S. Califano, Pure Appl. Chem. 18, 353 (1969).CrossRefGoogle Scholar
  35. (32).
    D. Bougeard, P. Bleckmann, B. Schrader, Ber. Bunsenges. Phys. Chem. 77, 1059 (1973).Google Scholar
  36. (33).
    J.R. Scherer, Spectrochim. Acta 17, 719 (1961);CrossRefGoogle Scholar
  37. (33)a.
    J.R. Scherer, Spectrochim. Acta 20, 345 (1964);CrossRefGoogle Scholar
  38. (33)b.
    J.R. Scherer, Spectrochim. Acta 23 A, 1489 (1967).Google Scholar
  39. (34).
    N. Neto, M. Scrocco, Spectrochim. Acta 22, 1981 (1966).CrossRefGoogle Scholar
  40. (35).
    J.H. Schachtschneider, R.G. Snyder, Spectrochim. Acta 19, 117 (1963).CrossRefGoogle Scholar
  41. (36).
    H.J. Becher, Fortschritte der Chemischen Forschung 10, 156 (1968).CrossRefGoogle Scholar
  42. (37).
    A. Müller, N. Mohan, S.J. Cyvin, J. Mol. Spectrosc. 59, 161 (1976).CrossRefGoogle Scholar
  43. (38).
    P. Pulay, Mol. Phys. 17, 197 (1969).CrossRefGoogle Scholar
  44. (39).
    P. Pulay, W. Meyer, J. Mol. Spectrosc. 40, 59 (1971).CrossRefGoogle Scholar
  45. (40).
    P. Pulay, W. Meyer, Mol. Phys. 27, 473 (1974).CrossRefGoogle Scholar
  46. (41).
    C.E. Blom, P.J. Slingerland, C. Altona, Mol. Phys. 31, 1359 (1976).CrossRefGoogle Scholar
  47. (42).
    C.E. Blom, C. Altona, Mol. Phys. 31, 1377 (1976).CrossRefGoogle Scholar
  48. (43).
    K. Kozmutzza, P. Pulay, Theor. Chim. Acta 37, 67 (1975).CrossRefGoogle Scholar
  49. (44).
    F. Török, A. Hegedüs, K. Kosa, P. Pulay, J. Mol. Struct. 32, 93 (1976).CrossRefGoogle Scholar
  50. (45).
    G. Fogarasi, P. Pulay, J. Mol. Struct. 39, 275 (1977).CrossRefGoogle Scholar
  51. (46).
    J.W. McIver, A. Komornicki, Chem. Phys. Lett. 10, 303 (1971).CrossRefGoogle Scholar
  52. (47).
    M.J.S. Dewar, G.P. Ford, J. Amer. Chem. Soc. 99, 1685 (1977).CrossRefGoogle Scholar
  53. (48).
    C. Coulombeau, A. Rassat, J. Chim. Phys. 74, 220 (1977).Google Scholar
  54. (49).
    J.L. Duncan, Spectrochim. Acta 20, 1197 (1964).CrossRefGoogle Scholar
  55. (50).
    J. Brandmüller, H. Moser, Einführung in die Raman-Spektroskopie, Dr. D. Steinkopf Verlag, Darmstadt (1962).Google Scholar
  56. (51).
    R.G. Snyder, J. Chem. Phys. 42, 1744 (1965).CrossRefGoogle Scholar
  57. (52).
    W.B. Person, D. Steele, Mol. Spectrosc. 29, 357 (1974).CrossRefGoogle Scholar
  58. (53).
    M.W. Wolkenstein, Dokl. Akad. Nauk. SSSR 30, 791 (1941).Google Scholar
  59. (54).
    L.M. Sverdlov, M.A. Kovner, E.P. Krainov, Vibrational Spectra of Polyatomic Molecules, J. Wiley & Sons, New York (1974).Google Scholar
  60. (55).
    M. Gussoni, S. Abbate, J. Chem. Phys. 65, 3439 (1976).CrossRefGoogle Scholar
  61. (56).
    M. Gussoni, S. Abbate, G. Zerbi, J. Raman Spectrosc. 6, 289 (1977).CrossRefGoogle Scholar
  62. (57).
    S. Abbate, M. Gussoni, G. Masetti, G. Zerbi, J. Chem. Phys. 67, 1519 (1977).CrossRefGoogle Scholar
  63. (58).
    J. Morcillo, L.J. Zamorano, J.M.V. Heredia, Spectrochim. Acta 22, 1969 (1966).Google Scholar
  64. (59).
    W.B. Person, J.H. Newton, J. Mol. Struct. 46, 105 (1978).CrossRefGoogle Scholar
  65. (60).
    W.T. King, G.B. Mast, J. Phys. Chem. 80, 2521 (1976).CrossRefGoogle Scholar
  66. (61).
    G.A. Segal, M.L. Klein, J. Chem. Phys. 47, 4236 (1967).CrossRefGoogle Scholar
  67. (62).
    P.K.K. Pandey, P. Chandra, P.L. Prasad, S. Singh, Chem. Phys. Lett. 49, 353 (1977).CrossRefGoogle Scholar
  68. (63).
    D.W. Davies, Mol. Phys. 17, 473 (1969).CrossRefGoogle Scholar
  69. (64).
    D.A. Long, Raman Spectroscopy, McGraw Hill, London (1977).Google Scholar
  70. (65).
    N.S. Hush, M.L. Williams, Chem. Phys. Lett. 5, 507 (1970).CrossRefGoogle Scholar
  71. (66).
    H. Meyer, A. Schweig, Theor. Chim. Acta 29, 375 (1973).CrossRefGoogle Scholar
  72. (67).
    H. Shinoda, Bull. Chem. Soc. Japan 49, 1267 (1976).CrossRefGoogle Scholar
  73. (68).
    J. Tang, A.C. Albrecht ‘Raman Spectroscopy’ Vol. 2, H.A. Szymanski ed. Plenum Press, New York (1976).Google Scholar
  74. (69).
    R. Ditchfield, N.S. Ostlund, J.N. Murreil, M.A. Turpin, Mol. Phys. 18, 433 (1970).CrossRefGoogle Scholar
  75. (70).
    P. Bleckmann, Z. Naturforsch. 29a, 1485 (1974).Google Scholar
  76. (71).
    I.G. John, G.B. Baskay, N.S. Hush, Chem. Phys. 38, 319 (1979).CrossRefGoogle Scholar
  77. (72).
    C.E. Blom, C. Altona, Mol. Phys. 34, 177 (1977).CrossRefGoogle Scholar
  78. (73).
    M. Spiekermann, D. Bougeard, B. Schrader, J. Mol. Struct. (in press).Google Scholar
  79. (74).
    E. Norby-Svendsen, T. Stroyer-Hansen, Int. J. Quant. Chem. XIII, 235 (1978).Google Scholar
  80. (75).
    R.H. Schwendeman, J. Chem. Phys. 44, 2115 (1966).CrossRefGoogle Scholar
  81. (76).
    D. Bougeard, S. Brüggenthies, B. Schrader, J. Mol. Struct. (in press).Google Scholar
  82. (77).
    G. Taddei, H. Bonadeo, M.P. Marzocchi, S. Califano, J. Chem. Phys. 58, 966 (1973).CrossRefGoogle Scholar
  83. (78).
    R. Righini, N. Neto, S. Califano, S.H. Walmsley, Chem. Phys. 33, 345 (1978).CrossRefGoogle Scholar
  84. (79).
    V. Schettino, S. Califano, J. Chim. Phys. 76, 197 (1979).Google Scholar
  85. (80).
    T. Luty, A. Mierzejewski, R.N. Munn, Chem. Phys. 29, 353 (1978).CrossRefGoogle Scholar
  86. (81).
    M. Sanquer, O. Contreras, Mol. Cryst. Liq. Cryst. 39, 7 (1977).CrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1980

Authors and Affiliations

  • Bernhard Schrader
    • 1
  • Daniel Bougeard
    • 1
  • Werner Niggemann
    • 1
  1. 1.Dept. of Theoretical and Physical ChemistryUniversity of EssenEssen 1W.-Germany

Personalised recommendations