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An ab initio molecular orbital study of the trimethylgallium-arsine adduct: (CH3)3Ga:AsH3

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The structure, harmonic frequencies, and binding energy of the trimethylgallium-arsine adduct, (CH3)3Ga: AsH3, have been computed using ab initio molecular orbital methods, and, where possible, compared with experimental results. The structures and frequencies of the precursors trimethylgallium and arsine are perturbed to only a small extent upon adduct formation. The binding energy of (CH3)3Ga: AsH3 is found to be 5.2 kcal/mol lower than that for H3Ga:AsH3 at the MP2/HUZSP*//RHF/HUZSP* level of computation.

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  1. 1. (a)

    Moss, R. H.Chem. Bri. 1983, 733.

  2. 1. (b)

    Dupuis, R. D.Science 1984,226, 623.

  3. 1. (c)

    Griffiths, R. J. M.Chem. Ind. 1985, 247.

  4. 1. (d)

    Davies, G. J.; Andrews, D. A.Chemtronics 1988,3, 3.

  5. 2.

    Piocos, E. A.; Ault, B. S.J. Am. Chem. Soc. 1989,111, 8978.

  6. 3. (a)

    Tsuda, M.; Setsuko, O.; Morishita, M.J. Crystal Growth 1990,99, 545.

  7. 3. (b)

    Omstead, T. R.; Jensen, K. F.Chem. Mater. 1990,2, 39.

  8. 4.

    Dobbs, K. D.; Trachtman, M.; Bock, C. W.; Cowley, A. H.J. Phys. Chem. 1990,94, 5210.

  9. 5.

    Frisch, M. J.; Head-Gordon, M.; Trucks, G. W.; Foresman, J. B.; Schlegel, H. B.; Raghavachari, K.; Robb, M.; Binkley, J. S.; Gonzalez, C.; Defrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R. L.; Kahn, L. R.; Stewart, J. J. P.; Topial, S.; Pople. J. A. GAUSSIAN 90; Gaussian Inc.: Pittsburgh, PA, 1990.

  10. 6.

    Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tazewaki, H.Gaussian Basis Sets for Molecular Calculation; Elsevier: New York, 1984.

  11. 7. (a)

    Hariharan, P. C.; Pople, J. A.Theor. Chim. Acta 1973,28, 213.

  12. 7. (b)

    Francl, M. M.; Pietro, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A.J. Chem. Phys. 1982,77, 3654.

  13. 8.

    Moller, C.; Plesset, M. S.Phys. Rev. 1934,46, 678.

  14. 9.

    Callomon, J. H.; Hirota, E.; Kuchitsu, K.; Lafferty, W. J.; Maki, A. G.; Pote, C. S.Structure Data on Free Polyatomic Molecules; Landolt-Bornstein, New Series, Group II, Vol. 7; Springer-Verlag: Berlin, 1976.

  15. 10.

    Bagley, B.; Schmidling, D. G.; Steer, I. A.J. Mol. Struct. 1974,21, 437.

  16. 11.

    Waggoner, K. M.; Power, P. P.J. Am. Chem. Soc. 1991,113, 3385.

  17. 12. (a)

    Atiya, G. A.; Grady, A. S.; Russell, D. K.; Claxton, T. A.Spectrochim. Acta 1991,47A, 467.

  18. 12. (b)

    Kvisle, S.; Rytter, E.Spectrochim. Acta 1984,40A, 939.

  19. 12. (c)

    Arlinghaus, R. T.; Andrews, L.J. Chem. Phys. 1984,81, 4341.

  20. 12. (d)

    Nakamoto, K.Infrared and Raman Spectra of Inorganic and Coordination Compounds, 4th ed.; Wiley-Interscience: New York, 1986.

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Correspondence to Charles W. Bock.

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Bock, C.W., Trachtman, M. An ab initio molecular orbital study of the trimethylgallium-arsine adduct: (CH3)3Ga:AsH3 . Struct Chem 4, 15–18 (1993).

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Key words

  • Trimethylgallium-arsine adduct
  • molecular orbital
  • binding energy