Designing The Molecular System(Donor-Nanobridge-Acceptor) Employing the Aviram-Ratner Model

Authors(2) :-Hamid. I. Abbood, Khalid Jabbar Mutashar

Present study depends on Aviram – Ratner model to designing molecular electronic system as a donor -nanobridge - acceptor and calculating the geometrical parameters and energies for the D- NB-A molecular system and it is components by B3LYP/DFT Calculations. The LUMO-HOMO energy gap for the studied structures showed that the substituents adding to the phenyl ring lead to a new electronic materials and the D-NB-A molecular system has a suitable small energy gap. The results showed that the new D-NB-A molecular system is more reactive in charge transfer processes compared with it is components.

Authors and Affiliations

Hamid. I. Abbood
Department of Physics College of Science Babylon University, Iraq
Khalid Jabbar Mutashar
Department of Physics College of Science Babylon University, Iraq

Donor-NanoBridge-Acceptor Molecular System, energy gap, HOMO, LUMO, B3LYP/DFT Calculations and polarizability

  1. Marcus, R. A. (1985),Sutin, N. Biochim. Biophys.Acta, 811, 265–322.
  2. Barbara, P. F., Meyer, T. J., Ratner, M. A. (1996), J. Phys. Chem.100, 13148–13168.
  3. Bixon, M.,Jortner (1999), J. AdV. Chem. Phys, 106, 35–208.
  4. Berlin, Y. A., Kurnikov, I. V.,Beratan, D., Ratner, M. A., Burin, A. L. Top.(2004), Curr. Chem. 237, 1–36.
  5. Matyushov, D. V., Voth, G. A. ReV.(2002)Comp. Chemistry, 18, 147–210.
  6. Adams, D. M.,Brus, L., Chidsey, C. E. D.,Creager, S.,Creutz, C., Kagan, C. R., Kamat, P. V., Lieberman, M., Lindsay, S., Marcus, R. A., Metzger, R. M., Michel-Beyerle, M. E., Miller, J. R., Newton, M. D., Rolison, D. R.,Sankey, O., Schanze, K. S., Yardley, J., Zhu, X.  (2003), J. Phys. Chem. B, 107, 6668–6697.
  7. Weiss, E. A.,Wasielewski, M. R., Ratner, M. A.  (2005), Top. Curr.Chem, 257, 103–133.
  8. Kuznetsov, A. M.  (1995), Charge Transfer in Physics, Chemistry and Biology,Gordon & Breach: New York
  9. Kuznetsov, A. M.,Ulstrup (1999), J. Electron Transfer in Chemistry and Biology, Wiley: Chichester.
  10. Balzani, V., Piotrowiak, P., Rodgers, M. A. J., Mattay, J., Astruc, D., Gray, H. B., Winkler, J., Fukuzumi, S., Mallouk, T. E., Haas, Y., de Silva, A. P., Gould (2001), I., Eds.,Electron Transfer in Chemistry, Wiley-VCH Verlag GmbH: Weinheim, Vols. 1-5.
  11. Wasielewski, M. R. (1992),Chem. ReV., 92, 435–461.
  12. Schuddeboom, W.,Ktijnen, B., Verhoeven, J. W., Staring, E. G. J., Rikken, G. L. J. A.,Oevering (1991), H. Chem. Phys. Lett.179, 73–78.
  13. Ratner, M. A., Jortner, J. In Molecular Electronics,Ratner,M. A.,  Jortner, J., Eds. (1997), Blackwell:Oxford, UK, pp 5-72, and references therein.
  14. Lindsay, S. M., Ratner, M. A.(2007),AdV. Mater, 19, 23–31.
  15. See, e.g. (2004), Reviews published in Top. Curr. Chem., Schuster, G. B., Ed.,Springer: Berlin,  Vols. 236 and 237and references therein.
  16. Jordan, K. D., Paddon-Row, M. N. (1992), Chem. ReV, 92, 395– 410.
  17. Warman, J. M., De Haas, M. P., Verhoeven, J. W., Paddon-Row, M. N.(1999),  AdV. Chem. Phys.106, 571–601.
  18. A. Aviram, M. A. Ratner (1974), Chem. Phys. Lett., 29, 277
  19. K. J. Denniston, J. Topping and T. M. Dwyer (2007), General Organic and Biochemistry", 5th Edition, Towson University.
  20. C. Tang, S. A. Van Slyke (1987), Appl. Phys. Lett, 51, 913.
  21. J. H. Burroughes, D. C. Bradley, A. R. Brown, R. N. Marks, K. Mackay, R. H. Friend, P. L. Burns, A. B. Holmes (1990), Nature (London), 347, 539
  22. J. R. Sheats, H. Antoniadis, M. hueschen, W. Leonard, J. Miller, R. Moon, D. Roitman and A. Stocking (1996), Science, 273, 884.
  23. R. H. Friend, R. W. Gymer, A. B. Holmes, J. H. Burroughes, R. N. Marks, C. Taliani, D. C. Bradley, D. A. Dos Santos, J. L. Bredas, M. Logdlund, W. R. Salaneck (1999), Nature (London), 397, 121.
  24. F. Garnier, R. Hajlaoui, A. Yassar, P. Srivastava (1994), Science, 265, 1648.
  25. G. Horowitz, D. Fichou, X. Z. Peng, Z. G. Xu, F. Gamier (1999), Solid State Commun, 72, 38
  26. G. Horowitz (1998), Adv. Mater, 10, 365.
  27. H. E. Katz, A. J. Lovinger, J. Johnson, C. Kloc, T. Siegrist, W. Li, Y. Y. Lin, A. Dodabalapur (2000), Nature (London), 404, 478.
  28. G. Yu, J. Wang, J. Mc Elvain, A. Heeger (1998), Adv. Mater, 10, 1431.
  29. C. J. Brabec, N. S. Sariciftci, J. C. Hummelen (2001), Adv. Funct. Mater, 11, 15.
  30. H.B. Schlegel (1982), J. Comput. Chem. 3, 214
  31. A.D. Becke (1988), Phys. Rev. A 38, 3098.
  32. A.D. Becke (1993), J. Chem. Phys. 98, 5648.
  33. C. Lee, W. Yang, R.G. Parr (1988), Phys. Rev. B 37, 785.
  34. Hamid. I. Abbood, International Journal of Current Engineering and Technology, Vol.4, No.1, (2014).

Publication Details

Published in : Volume 1 | Issue 6 | November-December 2015
Date of Publication : 2015-12-25
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 457-461
Manuscript Number : IJSRSET151528
Publisher : Technoscience Academy

Print ISSN : 2395-1990, Online ISSN : 2394-4099

Cite This Article :

Hamid. I. Abbood, Khalid Jabbar Mutashar , " Designing The Molecular System(Donor-Nanobridge-Acceptor) Employing the Aviram-Ratner Model, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 1, Issue 6, pp.457-461, November-December-2015.
Journal URL :

Article Preview

Follow Us

Contact Us