A theoretical study of conducting oligomeric systems: The conceptual DFT perspective

Chemical Physics Letters

Volumn 429, Issue 1-3, 2006, Pages 161-165

  Moncada, José Luis ^a   Toro Labbé, Alejandro ^a  

^a Depto de Ciencias del Ambiente   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

DESIGN FOR TESTABILITY; ELECTRONIC PROPERTIES; HARDNESS; OLIGOMERS; POLARIZATION; PROBABILITY DENSITY FUNCTION;

CHEMICAL POTENTIAL; CONDUCTING OLIGOMERIC SYSTEMS; MOLECULAR HARDNESS; REFERENCE SYSTEMS;

ELECTRIC CONDUCTIVITY;

EID: 33748438515     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.06.087     Document Type: Article

References (37)

1. Crone B.K., Dodabalpur A., Filas R.W., Lin Y.Y., Bao Z., O'Neill J.H., Li W., and Katz H.A. J. Appl. Phys. 89 (2001) 5125
2. Sheraw C.D., et al. J. Appl. Phys. Lett. 80 (2002) 1088
3. Otsubo T., Aso Y., and Takimiya K. J. Mater. Chem. 12 (2002) 2565
4. Mushrush M., Facchetti A., Lefenfeld M., Katz H.E., and Marks T.J. J. Am. Chem. Soc. 125 (2003) 9414
5. Di Bari L., Forte C., and Veracini C.A. Chem. Phys. Lett. 143 (1988) 263
6. Dingemans T.J., Murthy N.S., and Samulski E.T. J. Phys. Chem. B 105 (2001) 8845
7. Roncali J. Chem. Rev. 92 (1992) 711
8. Balletête M., Di Césare N., Leclerc M., and Dorocher G. Chem. Phys. Lett. 250 (1996) 31
9. Diaz-Quijada G., Weinberg N., Holdcroft S., and Pinto B.M. J. Phys. Chem. A 106 (2002) 1266
10. Breza M., Lukés V., and Vrábel I. J. Mol. Struct. (Theochem) 572 (2001) 151
11. Afzali A., Breen T.L., and Kagan C.R. Chem. Mater. 14 (2002) 1742
12. Weiss E.A., Ahrens M.J., Sinks L., and Gusev A. J. Am. Chem. Soc. 126 (2004) 5577
13. Hotta S., Ichino Y., Yoshida Y., and Yoshida M. J. Chem. Phys. B 104 (2000) 10316
14. Pan J.F., Chua S.J., and Huang W. Chem. Phys. Lett. 363 (2002) 18
15. Goto H., and Yashima E. J. Am. Chem. Soc. 124 (2002) 7943
16. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
17. In: Sen K.D. (Ed). Structure and Bonding 80: Chemical Hardness (1993), Springer-Verlag, Berlin
18. Geerlings P., De Proft F., and Langenaeker W. Density Functional Theory. A Bridge between Chemistry and Physics (1998), VUB University Press
19. Pearson R.G. J. Am. Chem. Soc. 85 (1963) 3533
20. Pearson R.G. Science 151 (1966) 172
21. Parr R.G., and Pearson R.G. J. Am. Chem. Soc. 105 (1983) 7512
22. Pearson R.G. Inorg. Chem. 27 (1988) 734
23. Pearson R.G. J. Am. Chem. Soc. 110 (1988) 7684
24. Pearson R.G. In: Sen D., and Mingos D.M.P. (Eds). Chemical Hardness: Structure and Bonding 80 (1993), Springer-Verlag, Berlin
25. Parr R.G., von Szenp'aly L., and Liu S. J. Am. Chem. Soc. 121 (1999) 1922
26. Chattaraj P.K., Pérez P., Zevallos J., and Toro-Labbé A. J. Phys. Chem. A 105 (2001) 4272
27. Pérez P., Toro-Labbé A., and Contreras R. J. Am. Chem. Soc. 123 (2001) 5527
28. Chattaraj P.K., Pérez P., Zevallos J., and Toro-Labbé A. J. Mol. Struct. (Theochem) 580 (2002) 171
29. Pérez P., Toro-Labbé A., Aizman A., and Contreras R. J. Org, Chem. 67 (2002) 4747
30. Jaque P., and Toro-Labbé A. J. Chem. Phys. 117 (2002) 3208
31. Frisch M.J., et al. Gaussian 03, Revision B.04 (2003), Gaussian Inc., Wallingford, CT
32. Becke A.D. J. Chem. Phys. 98 (1993) 5648
33. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
34. Politzer P., and Abu-Awwad F. Theor. Chem. Acc. 99 (1998) 83
35. Salzner U., Pickup P.G., Poirier R.A., and Lagowski J.B. J. Phys. Chem. A 102 (1998) 2572
36. Stowasser R., and Hoffmann R. J. Am. Chem. Soc. 121 (1991) 3414
37. Toro-Labbé A., and Zevallos J. J. Chil. Chem. Soc. 48 (2003) 39