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Theoretical study of the structure of the CClF2NO and CCl2FNO molecules in the ground and lowest excited singlet and triplet electronic states

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Abstract

The potential energy surfaces of the nitroso compounds CClF2NO and CCl2FNO in the ground and lowest excited singlet and triplet electronic states were studied by various ab initio methods (including multiconfigurational methods). The equilibrium geometric parameters, vibrational frequencies, internal rotation potential functions, and rotational contours of bands in the S1 ← S0 vibronic spectrum of the CClF2NO molecule were calculated. For the molecules under consideration, the quantum-mechanical problem on torsional motion was solved. The results of calculations are, on the whole, in good agreement with experiment.

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References

  1. V. A. Bataev, E. K. Dolgov, and I. A. Godunov, Izv. Akad. Nauk, Ser. Khim., 1999, 1453 [Russ. Chem. Bull., 1999, 48, 1436 (Engl. Transl.)].

    Google Scholar 

  2. V. A. Bataev, V. I. Pupyshev, A. V. Abramenkov, and I. A. Godunov, Russ. J. Phys. Chem., 2000, 74, Suppl. 2, S279.

    Google Scholar 

  3. I. A. Godunov and N. N. Yakovlev, Zh. Strukt. Khim., 1995, 36, 269 [Russ. J. Struct. Chem., 1995, 36, 238 (Engl. Transl.)].

    Google Scholar 

  4. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem., 1993, 14, 1347.

    Google Scholar 

  5. Ha Tae Kyu and U. P. Wild, J. Chem. Phys., 1974, 4, 300.

    Google Scholar 

  6. B. A. Smart, P. T. Brain, H. E. Robertson, and D. W. H. Rankin, Inorg. Chem., 1998, 37, 2687.

    Google Scholar 

  7. N. P. Ernsting and J. Pfab, Spectrochim. Acta, 1980, 36A, 75.

    Google Scholar 

  8. N. P. Ernsting, J. Chem. Phys., 1982, 80, 3042.

    Google Scholar 

  9. M. R. S. McCoustra and J. Pfab, Spectrochim. Acta, 1990, 46A, 937.

    Google Scholar 

  10. J. A. Dyet, M. R. S. McCoustra, and J. Pfab, J. Chem. Soc., Faraday Trans., 1988, 84, 463.

    Google Scholar 

  11. J. C. D. Brand, MTP Internat. Rev. Sci., Phys. Chem., Ser. 1, Spectroscopy, 1972, 3, 155.

    Google Scholar 

  12. A. V. Abramenkov, Zh. Fiz. Khim., 1995, 69, 1048 [Russ. J. Phys. Chem., 1995, 69, 948 (Engl. Transl.)].

    Google Scholar 

  13. J. A. Dyet, M. R. S. McCoustra, and J. Pfab, J. Chem. Soc., Faraday Trans., 1990, 86, 2049.

    Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119992, Moscow, Russian Federation

    E. K. Dolgov, V. A. Bataev & I. A. Godunov

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  1. E. K. Dolgov
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  2. V. A. Bataev
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  3. I. A. Godunov
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Dolgov, E.K., Bataev, V.A. & Godunov, I.A. Theoretical study of the structure of the CClF2NO and CCl2FNO molecules in the ground and lowest excited singlet and triplet electronic states. Russian Chemical Bulletin 52, 36–44 (2003). https://doi.org/10.1023/A:1022471609740

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