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Empirical force field calculations

A tool in structural organic chemistry

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Dynamic Chemistry

Part of the book series: Topics in Current Chemistry Fortschritte der Chemischen Forschung ((TOPCURRCHEM,volume 45))

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References

  1. Mohr, E.: J. Prakt. Chem. (2) 98, 315 (1918).

    Article  Google Scholar 

  2. Boeseken, J.: Rec. Trav. Chim. Pays-Bas 54, 101 (1935).

    CAS  Google Scholar 

  3. Vavon, M. G.: Bull. Soc. Chim. France (4) 49, 937 (1931).

    CAS  Google Scholar 

  4. Barton, D. H. R.: Experientia 6, 316 (1950).

    Article  CAS  Google Scholar 

  5. Braun, P. B., Hornstra, J., Leenhouts, J. I.: Philips Res. Reports 24, 441 (l969).

    Google Scholar 

  6. Romers, C., Hesper, B., van Heykoop, E., Geise, H. J.: Acta Cryst. 20, 363 (1966).

    Article  CAS  Google Scholar 

  7. Altona, C., Hirschmann, H.: Tetrahedron 26, 2173 (1970).

    Article  CAS  Google Scholar 

  8. Cohen, N. C.: Tetrahedron 27, 789 (l971).

    Article  Google Scholar 

  9. Allinger, N. L., Wu, F.: Tetrahedron 27, 5093 (1971).

    Article  CAS  Google Scholar 

  10. Hendrickson, J. B.: J. Am. Chem. Soc. 83, 4537 (1961).

    Article  CAS  Google Scholar 

  11. Lehn, J. M.: Conformational analysis. New York: Academic Press 1971.

    Google Scholar 

  12. Hoffman, R.: J. Chem. Phys. 40, 2745, 2474, 2480 (l964). — Jug, K.: Theoret. Chim. Acta (Berl.) 14, 91 (1969).

    Article  Google Scholar 

  13. Pople, J. A., Segal, G. A.: J. Chem. Phys. 44, 3289 (l966).

    Article  Google Scholar 

  14. Dewar, M. J. S., Haselbach, E.: J. Am. Chem. Soc. 92, 590 (1970). — Dewar, M. J. S., Kohn, M. C.: J. Am. Chem. Soc. 94, 2699 (1972).

    Article  CAS  Google Scholar 

  15. Davidson, R. B., Jorgensen, W. L., Allen, L. C.: J. Am. Chem. Soc. 92, 749 (l970).

    Article  Google Scholar 

  16. Diner, S., Malrieu, J. P., Claverie, P., Jordan, F.: Theor. Chim. Acta (Berl.) 13, 1 (1969); 15, 100 (1969).

    Article  CAS  Google Scholar 

  17. Williams, J. E., Stang, P. J., Schleyer, P. von R.: Ann. Rev. Phys. Chem. 19, 531 (l968).

    Article  Google Scholar 

  18. Morino, Y.: Pure Appl. Chem. 18, 323 (1969).

    Article  CAS  Google Scholar 

  19. Lifson, S., Warshel, A.: J. Chem. Phys. 49, 5116 (1968).

    Article  CAS  Google Scholar 

  20. Warshel A., Levitt, M., Lifson, S.: J. Mol. Spectry. 33, 84 (l970).

    Article  Google Scholar 

  21. Warshel, A., Lifson, S.: J. Chem. Phys. 53, 582 (1970).

    Article  CAS  Google Scholar 

  22. Allinger, N. L., Tribble, M. T., Miller, M. A., Wertz, D. H.: J. Am. Chem. Soc. 93, 1637 (l971).

    Article  Google Scholar 

  23. Bixon, M., Lifson, S.: Tetrahedron 23, 769 (l967).

    Article  Google Scholar 

  24. Jacob, E. J., Thompson, H. B., Bartell, L. S.: J. Chem. Phys. 47, 3736 (1967).

    Article  CAS  Google Scholar 

  25. Allinger, N. L., Sprague, J. T.: J. Am. Chem. Soc. 94, 5734 (1972).

    Article  CAS  Google Scholar 

  26. Chang, S., McNally, D., Shary-Tehrany, S., Hickey, M. J., Boyd, R. H.: J. Am. Chem. Soc. 92, 3109 (1970).

    Article  CAS  Google Scholar 

  27. Bartell, L. S., Burgi, H. B.: J. Am. Chem. Soc. 94, 5239 (l972).

    Article  Google Scholar 

  28. Dunitz, J. D., Eser, H., Bixon, M., Lifson, S.: Helv. Chim. Acta 50, 1572 (l967).

    Article  Google Scholar 

  29. Bixon, M., Dekker, H., Dunitz, J. D., Eser, H., Lifson, S., Mosselman, C., Sicher, J., Svoboda, M.: Chem. Commun. 1967, 360.

    Google Scholar 

  30. Dunitz, J. D.: Conformations of medium rings. In: Perspectives in structural chemistry II, 1–70 (l968).

    Google Scholar 

  31. Altona, C., Sundaralingam, M.: J. Am. Chem. Soc. 92, 1995 (1970).

    Article  CAS  Google Scholar 

  32. Shieh, C.-F., McNally, D., Boyd, R. H.: Tetrahedron 25, 3653 (l969).

    Article  Google Scholar 

  33. Hendrickson, J. B.: J. Am. Chem. Soc. 84, 3355 (1962).

    Article  CAS  Google Scholar 

  34. Hendrickson, J. B.: J. Am. Chem. Soc. 86, 4854 (1964).

    Article  CAS  Google Scholar 

  35. Hendrickson, J. B.: J. Org. Chem. 29, 991 (1964).

    Article  CAS  Google Scholar 

  36. Hendrickson, J. B.: J. Am. Chem. Soc. 89, 7036 (1967).

    Article  CAS  Google Scholar 

  37. Hendrickson, J. B.: J. Am. Chem. Soc. 89, 7043 (1967).

    Article  CAS  Google Scholar 

  38. Hendrickson, J. B.: J. Am. Chem. Soc. 89, 7047 (l967).

    Article  Google Scholar 

  39. Wiberg, K. B.: J. Am. Chem. Soc. 87, 1070 (l965).

    Article  Google Scholar 

  40. Allinger, N. L., Miller, M. A., VanCatledge, F. A., Hirsch, J. A.: J. Am. Chem. Soc. 89, 4345 (1967).

    Article  CAS  Google Scholar 

  41. Allinger, N. L., Hirsch, J. A., Miller, M. A., Tyminski, I. J., VanCatledge, F. A.: J. Am. Chem. Soc. 90, 1199 (1968).

    Article  CAS  Google Scholar 

  42. Westheimer, F. H.: J. Chem. Phys. 14, 733 (l946).

    Article  Google Scholar 

  43. Westheimer, F. H.: Steric effects in organic chemistry, Chap. 12. New York: Wiley 1956.

    Google Scholar 

  44. Boyd, R. H.: J. Chem. Phys. 49, 2574 (1968).

    Article  CAS  Google Scholar 

  45. Schleyer, P. v. R., Williams, J. E., Blanchard, K. R.: J. Am. Chem. Soc. 92, 2377 (1970).

    Article  CAS  Google Scholar 

  46. Burgi, H. B., Bartell, L. S.: J. Am. Chem. Soc. 94, 5236 (1972).

    Article  CAS  Google Scholar 

  47. Simanouti, T.: J. Chem. Phys. 17, 245, 848 (1949).

    Article  CAS  Google Scholar 

  48. Romers, C., Altona, C., Jacobs, H. J. C., De Graaf, R. A. G.: to be published.

    Google Scholar 

  49. Bartell, L. S.: J. Chem. Phys. 32, 827 (1960).

    Article  CAS  Google Scholar 

  50. Snyder, R. G., Schachtschneider, J. H.: Spectrochim. Acta 21, 169 (1965).

    Article  CAS  Google Scholar 

  51. Bartell, L. S.: Abstract 5.31, 6th Int. Congress Internatl. Union of Crystallography (1963).

    Google Scholar 

  52. Adams, W. J., Geise, H. J., Bartell, L. S.: J. Am. Chem. Soc. 92, 5013 (1970).

    Article  CAS  Google Scholar 

  53. Dobler, M., Dunitz, J. D., Mugnoli, A.: Helv. Chim. Acta 49, 2492 (1966).

    Article  CAS  Google Scholar 

  54. Williams, D. E.: J. Chem. Phys. 45, 3770 (1966).

    Article  CAS  Google Scholar 

  55. Williams, D. E.: J. Chem. Phys. 47, 4680 (1967).

    Article  CAS  Google Scholar 

  56. Altona, C., Sundaralingam, M.: Tetrahedron 26, 925 (1970).

    Article  CAS  Google Scholar 

  57. Blom, C. E., Altona, C.: to be published.

    Google Scholar 

  58. Hill, T. L.: J. Chem. Phys. 16, 399 (1948).

    Article  CAS  Google Scholar 

  59. Allinger, N. L., Hirsch, J. A., Miller, M. A., Tyminski, I. J.: J. Am. Chem. Soc. 90, 5773 (1968).

    Article  CAS  Google Scholar 

  60. Allinger, N. L., Hirsch, J. A., Miller, M. A., Tyminski, I. J.: J. Am. Chem. Soc. 91, 337 (1969).

    Article  CAS  Google Scholar 

  61. Wiberg, K. B., Boyd, R. H.: J. Am. Chem. Soc. 94, 8426 (1972).

    Article  CAS  Google Scholar 

  62. Faber, D. H., Altona, C.: to be published.

    Google Scholar 

  63. Johnson, C. K.: Chem. Div. Ann. Progr. Rept. 4164, p. 116, Oak Ridge National Laboratory, Oak Ridge, Tennessee (1967).

    Google Scholar 

  64. Tribble, M. T., Miller, M. A., Allinger, N. L.: J. Am. Chem. Soc. 93, 3894 (1971).

    Article  Google Scholar 

  65. Buckingham, D. A., Maxwell, I. E., Sargeson, A. M., Snow, M. R.: J. Am. Chem. Soc. 92, 3617 (1970).

    Article  CAS  Google Scholar 

  66. Ouelette, R. J., Baron, D., Stolfo, J., Rosenblum, A., Weber, P.: Tetrahedron 28, 2163 (l972).

    Article  Google Scholar 

  67. Faber, D. H.: Forthcoming Thesis, Leiden.

    Google Scholar 

  68. Alden, R. A., Kraut, J., Traylor, T. G.: J. Am. Chem. Soc. 90, 74 (1968).

    Article  CAS  Google Scholar 

  69. Rao, S. T., Sundaralingam, M.: Acta Cryst. B 28, 694 (1972).

    Google Scholar 

  70. Allinger, N. L., Wu, F.: Tetrahedron 27, 5093 (1971).

    Article  CAS  Google Scholar 

  71. Kitaigorodskii, A. I., Dashevskii, V. G.: Theoret. Exp. Chem. 3, 18, 22 (1967).

    Article  Google Scholar 

  72. Abraham, R. J., Parry, K.: J. Chem. Soc. B 1969, 539.

    Google Scholar 

  73. Kitaigorodskii, A. I.: Tetrahedron 14, 230 (1961).

    Article  CAS  Google Scholar 

  74. Heublein, G., Ruehmstedt, R., Kadura, P., Dawczynski, H.: Tetrahedron 26, 81 (1970).

    Article  CAS  Google Scholar 

  75. Heublein, G., Ruehmstedt, R., Dawczynski, H., Kadura, P.: Tetrahedron 26, 91 (1970).

    CAS  Google Scholar 

  76. Geneste, P., Lamaty, G.: Bull. Soc. Chim. France 1967, 4456.

    Google Scholar 

  77. Abe, A., Jernigan, R. L., Flory, P. J.: J. Am. Chem. Soc. 88, 631 (1966).

    Article  CAS  Google Scholar 

  78. Boyd, R. H., Breitling, S. M.: Macromolecules 5, 1 (1972).

    Article  CAS  Google Scholar 

  79. Bucourt, R., Bull. Soc. Chim. France 1964, 2080.

    Google Scholar 

  80. Bucourt, R., Hainaut, D.: Bull. Soc. Chim. France 1965, 1366.

    Google Scholar 

  81. Schmid, H. G., Jaeschke, A., Friebolin, H., Kabuss, S., Mecke, R.: Org. Magn. Res. 1, 163 (1969).

    Article  CAS  Google Scholar 

  82. Fournier, J., Waegell, B.: Tetrahedron 26, 3195 (l970).

    Article  Google Scholar 

  83. Faber, D. H., Altona, C.: Chem. Commun. 1971, 1210.

    Google Scholar 

  84. Allinger, N. L., Pamphilis, N. A.: J. Org. Chem. 36, 3437 (1971).

    Article  CAS  Google Scholar 

  85. Ermer, O., Dunitz, J. D.: Helv. Chim. Acta 52, 1861 (1969).

    Article  CAS  Google Scholar 

  86. Coulombeau, C., Rassat, A.: Tetrahedron 28, 2299 (1972).

    Article  CAS  Google Scholar 

  87. Fournier, J., Waegell, B.: Tetrahedron 28, 3407 (1972).

    Article  CAS  Google Scholar 

  88. Bucourt, R.: Bull. Soc. Chim. France 1963, 1262.

    Google Scholar 

  89. Bucourt, R., Hainaut, D.: Bull. Soc. Chim. France 1966, 501.

    Google Scholar 

  90. Allinger, N. L., Gordon, B. J., Tyminsky, I. J., Wuesthoff, M. T.: J. Org. Chem. 36, 739 (1971).

    Article  CAS  Google Scholar 

  91. Buccourt, R., Hainaut, D.: Bull. Soc. Chim. France 1967, 4562.

    Google Scholar 

  92. Allinger, N. L., Tribble, M. T.: Tetrahedron 28, 1191 (1972).

    Article  CAS  Google Scholar 

  93. Allinger, N. L., Tribble, M. T., Miller, M. A.: Tetrahedron 28, 1173 (1972).

    Article  CAS  Google Scholar 

  94. Portheine, J. C.: Thesis, Leiden (1971).

    Google Scholar 

  95. Goussot-Leray, A., Bodot, H.: Tetrahedron 27, 2133 (1971).

    Article  Google Scholar 

  96. Allinger, N. L., Hirsch, J. A., Miller, M. A.: Tetrahedron Letters 38, 3729 (1967).

    Article  Google Scholar 

  97. Eisma, S. W., Altona, C., Geise, H. J., Mijlhof, W., Renes, G. H.: J. Mol. Struct., in the press.

    Google Scholar 

  98. Bucourt, R., Hainaut, D.: Compt. Rend. Acad. Sci. Paris 1964, 3305.

    Google Scholar 

  99. Favini, G., Buemi, G., Raimondi, M.: J. Mol. Struct. 2, 137 (1968).

    Article  CAS  Google Scholar 

  100. Dashevskii, V. G., Naumov, V. A., Zapirov, N. M.: J. Struct. Chem. 11, 687 (1970).

    Article  Google Scholar 

  101. Favini, G., Zuccarello, F., Buemi, G.: J. Mol. Struct. 3, 385 (1969).

    Article  CAS  Google Scholar 

  102. Buemi, G., Favini, G., Zuccarello, F.: J. Mol. Struct. 5, 101 (1970).

    Article  CAS  Google Scholar 

  103. Allinger, N. L., Tribble, M. T., Sprague, J. T.: J. Org. Chem. 37, 2423 (1972).

    Article  CAS  Google Scholar 

  104. Allinger, N. L., Sprague, J. T., Finder, C. J.: Abstr. of papers 161st Natl. Meeting A. C. S., 1971, Abstr. Orgn. 05.

    Google Scholar 

  105. Archer, R. A., Boyd, D. B., Demarco, P. V., Tyminski, I. J., Allinger, N. L.: J. Am. Chem. Soc. 92, 5200 (1970).

    Article  CAS  Google Scholar 

  106. Mannschreck, A., Ernst, L.: Chem. Ber. 104, 228 (1971).

    Article  CAS  Google Scholar 

  107. Allinger, N. L., Maul, J. J., Hickey, M. J.: J. Org. Chem. 36, 2747 (1971).

    Article  CAS  Google Scholar 

  108. Allinger, N. L., Tribble, M. T.: Tetrahedron Letters 1971, 3259.

    Google Scholar 

  109. Tribble, M. T., Allinger, N. L.: Tetrahedron 28, 2147 (1972).

    Article  CAS  Google Scholar 

  110. Seip, H. M.: Acta Chem. Scand. 23, 2741 (1969).

    CAS  Google Scholar 

  111. Náhlovska, Z., Náhlovsky, B., Seip, H. M.: Acta Chem. Scand. 23, 3554 (1969).

    Google Scholar 

  112. Náhlovska, Z., Náhlovsky, B., Seip, H. M.: Acta Chem. Scand. 24, 1903 (1970).

    Google Scholar 

  113. Snow, M. R.: J. Am. Chem. Soc. 92, 3610 (1970).

    Article  CAS  Google Scholar 

  114. Gleicher, G. J., Schleyer, P. v. R.: J. Am. Chem. Soc. 89, 582 (1967). — Schleyer, P. v. R., Isele, P. R., Bingham, R. C.: J. Org. Chem. 33, 1239 (1968). — Bingham, R. C., Sliwinski, W. F., Schleyer, P. v. R.: J. Org. Chem. 92, 3471 (1970). — Bingham, R. C., Schleyer, P. v. R.: J. Am. Chem. Soc. 93, 3189 (1971); Tetrahedron Letters 1971, 27. — Karim, A., McKervey, M. A., Engler, E. M., Schleyer, P. v. R.: Tetrahedron Letters 1971, 3987. — Fry, J. L., Engler, E. M., Schleyer, P. v. R.: J. Am. Chem. Soc. 94, 4628 (1972).

    Article  CAS  Google Scholar 

  115. Engler, E. M., Chang, L., Schleyer, P. v. R.: Tetrahedron Letters 1972, 2525. — Gorrie, T. M., Engler, E. M., Bingham, R. C., Schleyer, P. v. R.: Tetrahedron Letters 1972, 3039. — Engler, E. M., Blanchard, K. R., Schleyer, P. v. R.: Chem. Commun. 1972, 1210.

    Google Scholar 

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Altona, C., Faber, D.H. (1974). Empirical force field calculations. In: Dynamic Chemistry. Topics in Current Chemistry Fortschritte der Chemischen Forschung, vol 45. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-06471-0_13

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  • DOI: https://doi.org/10.1007/3-540-06471-0_13

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