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Linear combination of hybrid orbitals: Acyclic alkanes

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Abstract

A LCHO SCF-CI semiempirical scheme is formulated for compounds of carbon and hydrogen, and far-UV transition energies computed for a number of acyclic alkanes. The type of spectral bands (CH → CH*, etc.) and symmetries of subbands are assigned, and their dependence on conformation and branching discussed. It is argued that, for pentanes and higher alkanes, spectral quantities can be estimated from data on the lower alkanes.

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References

  1. Meyer, A. Y., Pasternak, R.: Theoret. Chim. Acta (Berl.) 33, 215 (1974)

    Google Scholar 

  2. See, for example: Del Bene, J., Jaffé, H. H.: J. Chem. Phys. 48, 1807, 4050, 49, 1221, 50, 1126 (1968); Ellis, R. L., Kuehnlenz, G., Jaffé, H. H.: Theoret. Chim. Acta (Berl.) 26, 131 (1972); Yoshida, Z. L, Kobayashi, T.: J. Chem. Phys. 58, 334, 59, 3444 (1973); Maggiora, G. M., Weimann, L. J.: Chem. Phys. Letters 22, 297 (1973); Tinland, B., Guglielmetti, R., Chalvet, O.: Tetrahedron 29, 665 (1973)

    Google Scholar 

  3. Salahub, D. R., Sandorfy, C.: Theoret. Chim. Acta (Berl.) 20, 227 (1971);

    Google Scholar 

  4. Salahub, D. R.: Theoret. Chim. Acta (Berl.) 22, 330 (1971) and previous papers

    Google Scholar 

  5. Coulson, C. A., Kearsley, M. J.: Proc. Roy. Soc. (London) A241, 433 (1957).

    Google Scholar 

  6. Fukui, K., in: Sinanoğlu, O. (Ed.): Modern quantum chemistry, Istanbul lectures, Vol. 1, p. 49. New York: Academic Press 1965.

    Google Scholar 

  7. Fukui, K., in: Sinanoğlu, O. (Ed.): Modern quantum chemistry, Istanbul lectures, Vol. 1, New York: Academic Press 1965 p. 56

    Google Scholar 

  8. Sandorfy, C.: Can. J. Chem. 33, 1337 (1955);

    Google Scholar 

  9. Katagiri, S., Sandorfy, C.: Theoret. Chim. Acta (Berl.) 4, 203 (1966)

    Google Scholar 

  10. Åsbrink, L., Fridh, C., Lindholm, E., in Sandorfy, C., Ausloos, P. J., Robin, M. B. (Eds.): Chemical spectroscopy and photochemistry in the vacuum-ultraviolet, p. 247. Dordrecht: Reidel 1974

    Google Scholar 

  11. Randić, M., Maksić, Z. B.: Chem. Rev. 72, 43 (1972)

    Google Scholar 

  12. Meaume, M. T., Odiot, S., Brigot, N.: Compt. Rend. Acad. Sci. (Paris) 272, 591 (1971)

    Google Scholar 

  13. Coulson, C. A.: Valence, reprinted with further corrections. Oxford: Oxford University Press 1969

    Google Scholar 

  14. Meyer, A. Y.: Theoret. Chim. Acta (Berl.) 9, 401 (1968); Meyer, A. Y., Goldblum, A.: Israel J. Chem. 11, 791 (1974)

    Google Scholar 

  15. Meyer, A. Y.: Theoret. Chim. Acta (Berl.) 22, 271 (1971)

    Google Scholar 

  16. Meyer, A. Y., Muel, B., Kasha, M.: Chem. Commun. 401 (1962); J. Mol. Spectry. 43, 262 (1972)

  17. Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974.

    Google Scholar 

  18. Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 24;

    Google Scholar 

  19. Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 125;

    Google Scholar 

  20. Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 133;

    Google Scholar 

  21. Robin, M.: Higher excited states of polyatomic molecules, Vol. 1. New York: Academic Press 1974 p. 132

    Google Scholar 

  22. Wertz, D. H., Allinger, N. L.: Tetrahedron 30, 1579 (1974)

    Google Scholar 

  23. Kutzelnigg, W., Del Re, G., Berthier, G.: Fortschr. Chem. Forsch. 22, 1 (1971)

    Google Scholar 

  24. Meyer, A. Y., Pasternak, R., Sterling, J., Lander, N., Mechoulam, R.: Tetrahedron, in press

  25. Roothaan, C. C. J.: J. Chem. Phys. 19, 1445 (1951)

    Google Scholar 

  26. Meyer, A. Y.: J. Chim. Phys. 69, 112 (1972)

    Google Scholar 

  27. Pitzer, R. M.: J. Chem. Phys. 46, 4871 (1967)

    Google Scholar 

  28. Berthod, H., Giessner-Prettre, C., Pullman, A.: Theoret. Chim. Acta (Berl.) 5, 53 (1966)

    Google Scholar 

  29. Skinner, H. A., Pritchard, H. O.: Trans. Faraday Soc. 49, 1254 (1953)

    Google Scholar 

  30. Trindle, C., Sinanoğlu, O.: J. Am. Chem. Soc. 91, 853 (1969)

    Google Scholar 

  31. Moccia, R.: J. Chem. Phys. 40, 2164 (1964)

    Google Scholar 

  32. Pitzer, R. M., Lipscomb, W. N.: J. Chem. Phys. 39, 1995 (1963)

    Google Scholar 

  33. Palke, W. E., Lipscomb, W. N.: J. Am. Chem. Soc. 88, 2384 (1966)

    Google Scholar 

  34. Pople, J. A., Segal, G. A.: J. Chem. Phys. 44, 3289 (1966)

    Google Scholar 

  35. Baker, A. D., Baker, C., Brundle, C. R., Turner, D. W.: J. Mass Spectry. Ion Phys. 1, 285 (1968)

    Google Scholar 

  36. Duke, B. J., in: Specialist periodical reports, Theoret. Chem. 2, 159 (1975), p. 201

    Google Scholar 

  37. Montagnani, R., Riani, P., Salvetti, O.: Theoret. Chim. Acta (Berl.) 32, 161 (1973)

    Google Scholar 

  38. Sandorfy, C.: J. Mol. Struct. 19, 183 (1973)

    Google Scholar 

  39. Synder, L. C., Basch, H.: Molecular wave functions and properties, tabulated from SCF calculations in a Gaussian basis. New York: Wiley 1972

    Google Scholar 

  40. Raymonda, J. W., Simpson, W. T.: J. Chem. Phys. 47, 430 (1967)

    Google Scholar 

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

    Google Scholar 

  42. Jørgensen, C. K.: Acta Chem. Scand. 8, 1495 (1954)

    Google Scholar 

  43. Sandorfy, S., in: Sinanoğlu, O., Wiberg, K. B. (Eds.): Sigma molecular orbital theory, p. 130. New Haven: Yale University Press 1970

    Google Scholar 

  44. Pullman, B.: Israel J. Chem. 14, 69 (1975)

    Google Scholar 

  45. Engler, E. M., Andose, J. D., Schleyer, P. von R.: J. Am. Chem. Soc. 95, 8005 (1973)

    Google Scholar 

  46. Freed, K. F.: Chem. Phys. Letters 15, 331 (1972); id.: Chem. Phys. 3, 463 (1974)

    Google Scholar 

  47. Wilde, D. J.: Optimum seeking methods. Englewood Cliffs.: Prentice-Hall 1964

    Google Scholar 

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Authors and Affiliations

  1. Department of Organic Chemistry, Hebrew University, Jerusalem, Israel

    Reuven Pasternak & Amatzya Y. Meyer

Authors
  1. Reuven Pasternak
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  2. Amatzya Y. Meyer
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Additional information

Multi-Conformational Compounds”, part X. For part IX, see Ref. [1].

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Pasternak, R., Meyer, A.Y. Linear combination of hybrid orbitals: Acyclic alkanes. Theoret. Chim. Acta 43, 287–297 (1977). https://doi.org/10.1007/BF00548685

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