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Structure and Conformational Dynamics of a 2,2-Dimethylpropanal Molecule in the Lowest Excited Singlet (S1) and Triplet (Т1) Electronic States

  • ON THE 90th ANNIVERSARY OF THE DEPARTMENT OF CHEMISTRY OF THE MOSCOW STATE UNIVERSITY
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Abstract

The geometric structure, PES, and conformational dynamics of a 2,2-dimethylpropanal molecule in the lowest excited singlet and triplet electronic states are studied using the multiconfigurational CASPT2/def2-TZVPP approach. The problem of large-amplitude nuclear motions (the rotation of the tert-butyl group and the inversion of the nonplanar carbonyl moiety) is solved for each electronic state by variational means. It is shown that electronic excitation to both states causes the pyramidalization of the ССHO carbonyl moiety and rotation of the tert-butyl group. Results confirm the qualitative conclusions of an earlier analysis of the S1 ← S0 vibronic spectrum of a 2,2-dimethylpropanal molecule.

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REFERENCES

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

    Google Scholar 

  2. I. A. Godunov, V. A. Bataev, N. N. Yakovlev, and V. I. Pupyshev, Russ. J. Phys. Chem. A 76, 1732 (2002).

    Google Scholar 

  3. C. Angeli, S. Borini, L. Ferrighi, and R. Cimiraglia, J. Mol. Struct.: THEOCHEM 718, 55 (2005).

    Article  CAS  Google Scholar 

  4. C. Angeli, S. Borini, L. Ferrighi, and R. Cimiraglia, J. Chem. Phys. 122, 114304 (2005).

    Article  Google Scholar 

  5. S. I. Bokarev, E. K. Dolgov, V. A. Bataev, and I. A. Godunov, Int. J. Quantum Chem. 109, 569 (2009).

    Article  CAS  Google Scholar 

  6. A. V. Kudich, V. A. Bataev, A. V. Abramenkov, et al., J. Mol. Struct.: THEOCHEM 631, 39 (2003).

    Article  CAS  Google Scholar 

  7. I. A. Godunov, N. N. Yakovlev, D. V. Maslov, et al., Phys. Chem. Chem. Phys. 18, 15244 (2016).

    Article  CAS  Google Scholar 

  8. I. A. Godunov, R. V. Terentiev, D. V. Maslov, et al., Struct. Chem. 30, 529 (2019). https://doi.org/10.1007/s11224-018-1243-9

    Article  Google Scholar 

  9. N. N. Yakovlev and I. A. Godunov, Zh. Fiz. Khim. 67, 1826 (1993).

    CAS  Google Scholar 

  10. M. Merchan and B. O. Roos, Theor. Chim. Acta 92, 227 (1995).

    Article  CAS  Google Scholar 

  11. B. O. Roos, K. Andersson, M. P. Fulscher, et al., Adv. Chem. Phys. 93, 219 (1996). https://doi.org/10.1002/9780470141526.ch5

    Article  CAS  Google Scholar 

  12. H.-J. Werner, P. J. Knowles, and G. Knizia, MOLPRO, Version 2009.1, a Package of ab initio Programs. http://www.molpro.net.

  13. M. A. Harthcock and J. Laane, J. Mol. Spectrosc. 91, 300 (1982).

    Article  CAS  Google Scholar 

  14. M. A. Harthcock and J. Laane, J. Phys. Chem. 89, 4231 (1985).

    Article  CAS  Google Scholar 

  15. A. V. Abramenkov, Zh. Fiz. Khim. 69, 1048 (1995).

    CAS  Google Scholar 

  16. A. M. Ronn and R. C. Woods, J. Chem. Phys. 45, 3831 (1966).

    Article  CAS  Google Scholar 

  17. G. A. Crowder, J. Chem. Soc., Perkin Trans. II, No. 9, 1241 (1973).

    Article  Google Scholar 

  18. J. R. Durig, S. M. Craven, J. H. Mulligan, et al., J. Chem. Phys. 58, 1281 (1973).

    Article  CAS  Google Scholar 

  19. J. R. Durig, R. Kenton, H. V. Phan, and T. S. Little, J. Mol. Struct. 247, 237 (1991).

    Article  CAS  Google Scholar 

  20. R. A. Weersink, D. T. Cramb, S. C. Wallace, and R. D. Gordon, J. Chem. Phys. 102, 623 (1995).

    Article  CAS  Google Scholar 

  21. H. Liu, E. C. Lim, C. Muñoz-Caro, A. Niño, et al., J. Mol. Spectrosc. 175, 172 (1996).

    Article  CAS  Google Scholar 

  22. H. Liu, E. C. Lim, A. Niño, et al., J. Mol. Spectrosc. 190, 78 (1998).

    Article  CAS  Google Scholar 

  23. N. N. Yakovlev and I. A. Godunov, Can. J. Chem. 70, 931 (1992).

    Article  CAS  Google Scholar 

Download references

ACKNOWLEDGMENTS

This work was performed using the facilities at the High-Performance Computer Center of Moscow State University.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, 119991, Moscow, Russia

    I. A. Godunov, V. A. Bataev & N. N. Yakovlev

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  1. I. A. Godunov
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  2. V. A. Bataev
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  3. N. N. Yakovlev
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Correspondence to V. A. Bataev.

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Translated by L. Chernikova

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Godunov, I.A., Bataev, V.A. & Yakovlev, N.N. Structure and Conformational Dynamics of a 2,2-Dimethylpropanal Molecule in the Lowest Excited Singlet (S1) and Triplet (Т1) Electronic States. Russ. J. Phys. Chem. 93, 1902–1907 (2019). https://doi.org/10.1134/S0036024419100078

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