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Investigation of the role of the C-PCM solvent effect in reactivity indices

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Abstract

It has been shown recently, how the coupling between electronic degrees of freedom and vibrational modes is reflected in the properties of molecules. The necessary derivatives have been analyzed and their thermodynamic relations were demonstrated. This present work is focused on the analysis of a molecular system, under the influence of C-PCM induced solvent effect. The analysis is based on reactivity indices derived from DFT. The shift of frequency for diatomic molecules has been obtained. It has been identified as chemical force effect. The role of nuclear reactivity indices has been emphasized. This concept has been extended to obtain regional chemical potential values within C-PCM model for polyatomic molecules.

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References

  1. Parr R G and Yang W 1989Density functional theory of atoms and molecules (Oxford: University Press) p 70

    Google Scholar 

  2. Geerlings P, De Proft F and Langenacker W 2003Chem. Rev. 103 1793

    Article  CAS  Google Scholar 

  3. Ordon P and Komorowski L 2005Int. J. Quantum Chem. 101 703

    Article  CAS  Google Scholar 

  4. Torrent-Sucarrat M, Luis J M, Duran M, Toro-Labbe A and Sola M 2003J. Chem. Phys. 119 9393

    Article  CAS  Google Scholar 

  5. Nalewajski R F 2000Comp. Chem. 24 243

    Article  CAS  Google Scholar 

  6. Chattaraj PK and Sarkar U 2003Int. J. Quantum Chem. 91 633

    Article  CAS  Google Scholar 

  7. Feynman R P 1939Phys. Rev. 56 340

    Article  CAS  Google Scholar 

  8. Wilson E B Jr, Decius J C and Cross P C 1980Molecular vibrations (New York: Dover)

    Google Scholar 

  9. Cohen M H, Ganduglia-Pirovano M V and Kudrnovsky J 1994J. Chem. Phys. 8988

  10. Ordon P and Komorowski L 1998Chem. Phys. Lett. 292 22

    Article  CAS  Google Scholar 

  11. Fuentealba P and Parr R G 1991J. Chem. Phys. 94 5559

    Article  CAS  Google Scholar 

  12. Komorowski L and Ordon P 2001Theor. Chem. Acc. 105 338

    CAS  Google Scholar 

  13. Komorowski L and Ordon P 2004Int. J. Quantum Chem. 99 153

    Article  CAS  Google Scholar 

  14. Tachibana A and Parr RG 1992Int. J. Quantum Chem. 41 527

    Article  CAS  Google Scholar 

  15. Barone V and Cossi M 1998J. Phys. Chem. A102 1995

    Google Scholar 

  16. Cossi M, Rega N, Scalmani G and Barone V 2003J. Comput. Chem. 24 669

    Article  CAS  Google Scholar 

  17. Fortunelli A and Tomasi J 1994Chem. Phys. Lett. 231 34

    Article  CAS  Google Scholar 

  18. Tachibana A, Nakamura K, Sakata K and Morisaki T 1999Int. J Quantum Chem. 74 669

    Article  CAS  Google Scholar 

  19. Tachibana A 2002 Energy density in materials and chemical reaction systems. InReviews of modern quantum chemistry (ed.) K D Sen (Singapore: World Scientific) pp 1327–1366

    Google Scholar 

  20. Herring C and Nichols M H 1949Rev. Mod. Phys. 21 185

    Article  CAS  Google Scholar 

  21. Ordon P and Tachibana A 2005J. Mol. Mod. (in press)

  22. Vuilleumier R, Sprik M and Alavi A 2000J. Mol. Struct (Theochem) 506 343

    Article  CAS  Google Scholar 

  23. Qian Z and Sahni V 1998Phys. Lett. A248 393

    Google Scholar 

  24. Frisch M Jet al 2003 Gaussian 03, Gaussian, Inc., Pittsburgh PA

    Google Scholar 

Download references

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Author notes

  1. Piotr Ordon

    Present address: Physics and Biophysics Department, Agricultural University of Wroclaw, ul.Norwida 25, 50-375, Wroclaw, Poland

Authors and Affiliations

  1. Department of Engineering Physics and Mechanics, Kyoto University, 606-8501, Kyoto, Japan

    Piotr Ordon & Akitomo Tachibana

Authors
  1. Piotr Ordon
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  2. Akitomo Tachibana
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Correspondence to Akitomo Tachibana.

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Ordon, P., Tachibana, A. Investigation of the role of the C-PCM solvent effect in reactivity indices. J Chem Sci 117, 583–589 (2005). https://doi.org/10.1007/BF02708365

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