Molecular structure and substitution effects on diphenylanthrazolines for organic semiconductors: A theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 863, Issue 1-3, 2008, Pages 99-104

  Glossman Mitnik, Daniel ^a   Barraza Jiménez, Diana ^a   Flores Hidalgo, Alberto ^a   Rodríguez Valdez, Luz María ^b  

^a CENTRO DE INVESTIGACIÓN EN MATERIALES AVANZADOS   (Mexico)

^b UNIVERSIDAD AUTÓNOMA DE CHIHUAHUA   (Mexico)

Author keywords

Density functional theory; Diphenylanthrazolines; Electronic affinity; Ionization potential; Molecular structure; Organic semiconductors; Radical substitution

Indexed keywords

EID: 47649083750     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.031     Document Type: Article

References (23)

1. Tang C.W., and Van Slyke S.A. Appl. Phys. Lett. 51 (1987) 913
2. In: Zhenan B. (Ed). Organic Field-Effect Transistors (2007), CRC Press, Abingdon
3. D' Andrade B.W., Datta S., Forrest S.R., Durovich P., Polikarpov E., and Thompson M.E. Org. Elec. 6 (2005) 11
4. Brédas J.L., Calbert J.P., da Silva Filho D.A., and Cornil J. PNAS 99 (2002) 5804
5. Zhang J., Lee J.K., Wu Y., and Murray R.W. Nano Lett. 3 (2003) 403
6. Endres R.G., Fong C.Y., Yang L.H., Witte G., and Wöll Ch. Comput. Mater. Sci. 29 (2004) 362
7. Sun M. Chem. Phys. 320 (2006) 155
8. In: Kobayashi T., and Naito H. (Eds). Optical Properties of Organic Semiconductors and Applications (2006), John Wiley & Sons
9. Shaw J.M., and Seidler P.F. Organic electronics: introduction IBM. J. Res. & Dev. 45 (2001) 3
10. Pfeiffer M., Leo K., Zhou X., Huang J.S., Hoffmann M., Werner A., and Blochwitz-Nimoth J. Org. Elec. 4 (2003) 89
11. Pichierri F. J. Mol. Struct. (Theochem) 686 (2004) 57
12. Pan J.-H., Chiu H.-L., and Wang B.-C. J. Mol. Struct. (Theochem) 725 (2005) 89
13. Hwan Park Y.H., Rho H.H., Park N.G., and Kim Y.S. Current Appl. Phys. 6 (2006) 691
14. Tonzola C.J., Alam M.M., Kaminsky W., and Jenekhe S.A. J. Am. Chem. Soc. 125 (2003) 13548
15. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, GAUSSIAN03, Revision B.01, Gaussian Inc., Pittsburgh, PA, 2003.
16. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
17. Becke A.D. J. Chem. Phys. 104 (1993) 5648
18. Lee C., Yang W., and Parr R.G. Phys. Rev B 37 (1988) 785
19. Hariharan P.C., and Pople J.A. Mol. Phys. 27 (1974) 209
20. J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Stucture Methods, 1996.
21. Tomasi J., Mennucci B., and Cances M.T. J. Mol. Struct. (Theochem) 464 (1999) 211
22. Lewars E. Computational Chemistry - Introduction to the Theory and Applications of Molecular and Quantum Mechanics (2003), Kluwer Academic Publishers
23. Raghunath P., Reddy M.A., Gouri C., Bhanuprakash K., and Rao V.J. J. Phys. Chem. A 110 (2006) 1152