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Spectra and structure of small ring compounds. Part L VIII: Structural parameters for chlorocyclobutane from combined microwave data and ab initio calculations

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Abstract

The structural parameters of chlorocyclobutane,c-C4H7Cl, have been obtained fromab initio Hartree-Fock calculations employing the 6–31G* basis set for both the more stable equatorial and the high energy axial conformers. The determined carbonhydrogen distances were adjusted by 0.010 Å and held fixed while a weighted least-squares adjust was used to obtain all of the heavy atom parameters for the equatorial conformer by fitting the rotational constants of nine isotopic species. The determinedr 0 parameters are:r(Cα - Cβ) = 1.535(8) År(Cβ - Cγ) = 1.548(3) År(Cα - Cl) = 1.788(9) Å\(< )\)CβCαCβ, - CL = 132.0(2)°;\(< )\)CβCγCβ, = 89.7(6)°;\(< )\)CαCβCγ, = 87.1(2)°, and\(< )\)CβCγCβ, = 88.7(2)°. These results are compared to the calculated values as well as those obtained earlier from electron diffraction and microwave studies.

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References

  1. Durig, J. R.; Geyer, T. J.; Little, T. S.; Dakkouri, M.J. Phys. Chem.,1985,89, 4307.

    Google Scholar 

  2. Durig, J. R.; Geyer, T. J.; Little, T. S.; Kalasinsky, V. F.J. Chem. Phys.,1987,86, 545.

    Google Scholar 

  3. Durig, J. R.; Little, T. S.; Geyer, T. J.; Dakkouri, M.J. Phys. Chem.,1989,93, 6296.

    Google Scholar 

  4. Durig, J. R.; Little, T. S.; Lee, M. J.J. Raman Spectrosc.,1989,20, 757.

    Google Scholar 

  5. Durig, J. R.; Lee, M. J.; Little, T. S.J. Raman Spectrosc. 1990,21, 529.

    Google Scholar 

  6. Wurstner-Rück, A.; Rudolph, H. D.J. Mol. Struct.,1983,97, 327.

    Google Scholar 

  7. Durig, J. R.; Geyer, T. J.; Groner, P.; Dakkouri, M.Chem. Phys.,1988,125, 299.

    Google Scholar 

  8. Rothschild, W. G.; Dailey, B. P.J. Chem. Phys.,1962,36, 2931.

    Google Scholar 

  9. Kim, H.; Gwinn, W. D.J. Chem. Phys.,1966,44, 865.

    Google Scholar 

  10. Moriarity, R. M.Top. Stereochem.,1971,8, 271.

    Google Scholar 

  11. Eliel, E. L.; Pietrusiewiez, K. M.Org. Magn. Reson.,1980,13, 193.

    Google Scholar 

  12. Durig, J. R.; Green, W. H.J. Chem. Phys.,1967,47, 673.

    Google Scholar 

  13. Durig, T. R.; Morrissey, A. C.J. Chem. Phys.,1967,46, 4854.

    Google Scholar 

  14. Durig, J. R.; Willis, J. N., Jr.; Green, W. H.J. Chem. Phys.,1971.54, 1547.

    Google Scholar 

  15. Blackwell, C. S.; Carreira, L. A.;Durig, J. R.; Karriker, J. M.; Lord, R. C.J. Chem. Phys.,1972,56, 1706.

    Google Scholar 

  16. Durig, J. R.; Carreira, L. A.; Willis, J. N., Jr.J. Chem. Phys.,1972,57, 2755.

    Google Scholar 

  17. Durig, J. R.; Shing, A. C.; Carreira, L. A.J. Mol. Struct.,1973,17, 423.

    Google Scholar 

  18. Rothschild, W. G.J. Chem. Phys.,1966,45, 1214.

    Google Scholar 

  19. Jonvik, T.; Boggs, J. E.J. Mol. Struct. Theochem.,1981,85, 293.

    Google Scholar 

  20. Gatial, A.; Klaeboe, P.; Nielsen, C. J.; Powell, D. L.; Sulzle, D.; Kondow, A. J.J. Raman Spectrosc.,1989,20, 239.

    Google Scholar 

  21. Jonvik, T.J. Mol. Struct.,1988,172, 213.

    Google Scholar 

  22. Frisch, M. J.; Binkley, J. S.; Schlegel, H. B.; Raghavachari, K.; Melius, C. F.; Martin, R. L.; Stewart, J. J. P.; Bobrowicz, F. W.; Rohlfing, C. M.; Kahn, L. R.; DeFrees, D. J.; Seeger, R.; Whiteside, R. A.; Fox, D. J.;Fleuder, E. M.; Pople, J. A.Gaussian-86; Carnegie-Mellon Quantum Chemistry Publishing Unit: Pittsburgh, PA, 1988.

    Google Scholar 

  23. Pulay, P.Mol. Phys.,1969,17, 197.

    Google Scholar 

  24. Little, T. S.; Wang, A. Y.; Durig, J. R.J. Mol. Struct.,1990,217, 221.

    Google Scholar 

  25. Groner, P.; Church, J. S.; Li, Y. S.; Durig, J. R.J. Chem. Phys.,1985,82, 3894.

    Google Scholar 

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Authors and Affiliations

  1. Department of Chemistry, University of South Carolina, 29208, Columbia, South Carolina, USA

    James R. Durig, Min Joo Lee & T. Scott Little

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  1. James R. Durig
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  2. Min Joo Lee
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  3. T. Scott Little
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Additional information

For Part LVII, seeJ. Raman Spectrosc.,1990,21, 591.

Taken in part from the thesis of M. J. Lee which will be submitted to the Department of Chemistry in partial fulfillment of the Ph.D. degree.

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Durig, J.R., Lee, M.J. & Little, T.S. Spectra and structure of small ring compounds. Part L VIII: Structural parameters for chlorocyclobutane from combined microwave data and ab initio calculations. Struct Chem 2, 195–200 (1991). https://doi.org/10.1007/BF00676631

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  • DOI: https://doi.org/10.1007/BF00676631

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