Anomalous failure of configuration interaction - Singles (CIS) method in the computation of the electronic states of N,N′-bis(4′-aminophenyl)-1,4-quinonenediimine

International Journal of Quantum Chemistry

Volumn 75, Issue 4-5, 1999, Pages 623-629

  Sein Jr , Lawrence T ^a   Wei, Yen ^b   Duong, Thanh ^a   Kemmerer, Mark D ^a   Jansen, Susan A ^a  

^a Temple University   (United States)

^b DREXEL UNIVERSITY   (United States)

Author keywords

Amine capped trimer; CIS; Electronic states; Failure

Indexed keywords

EID: 0001542437     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)75:4/5<623::AID-QUA28>3.0.CO;2-P     Document Type: Article

References (25)

1. Theys, R. D.; Sosnovsky, G. Chem Rev 1997, 97, 83.
2. Fan, F. R. F.; Mirkin, M. V.; Bard, A. J. J Phys Chem 1994, 98, 1475.
3. (a) Sein, L. T., Jr.; Levarity, L.; Keyer, R.; Jansen, S. A.; Wei, Y. In Electrical and Optical Polymers; Wnek, G.; Trantolo, D. J.; Cooper, T. M.; Gresser, J. D., Eds.; Marcel Dekker: New York, 1997.
4. (b) Vallerio, R.; Keyer, R.; Grabania, S.; Landis, M.; Jansen, S. A,; Wei, Y. In Electrical, Optical, and Magnetic Properties of Organic Solid State Materials III; Jen, A. K.-Y.; Lee, C. Y.-C; Dalton, L. R.; Rubner, M. F.; Wnek, G. E.; Chiang, L. Y., Eds.; Materials Research Society: Pittsburgh, 1996.
5. Bredas, J. L.; Silbey, R.; Andre, J. M. J Chem Phys 1986, 85, 4584.
6. Wrobleski, D. A.; Benicewicz, B. C.; Thompson, K. G.; Bryan, C. J. Polym Prepr Am Chem Soc Div Polym Chem 1994, 35, 265.
7. Wei, Y.; Yang, C.; Ding, T. Tetrahedron Lett 1996, 37, 731.
8. Wei, Y.; Wang, J.; Jia, X.; Yeh, J. M.; Spellane, P. Polymer 1995. 36, 4535.
9. Ping, Z.; Nauer, G. E.; Neugebauer, H.; Thiener, J.; Neckel, A. J Chem Soc Faraday Trans 1997, 93, 121.
10. Frank, M. H. T.; Denuault, G. J Electroanal Chem 1994, 379, 399.
11. Kogan, Y. L.; Shunina, I. G.; Gedrovich, G, V.; Yuzhanina, A. V. Synth Met 1991, 43, 2911.
12. Ko, J. M.; Kim, S.; Chung, I. J. Synth Met 1995, 69, 139.
13. Yoneyayama, H.; Hirao, S.; Kuwabata, S. J Electrochem Soc 1992, 139, 3141.
14. Yeh, J. M. Doctoral Dissertation, Drexel University, 1996.
15. Wei, Y.; Wang, W.; Yeh, J. M.; Wang, B.; Yang, D.; Murray, J. K.; Jin, D.; Wei, G. Am Chem Soc Ser No 585, Chapter 11, 1995, 125.
16. Huang, H.; Orler, B.; Wilkes, G. L. Macromolecules 1987, 20, 1322.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, G. B.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision D-3, Gaussian, Inc., Pittsburgh, 1995.
18. Foresman, J. B.; Frisch, æ. Exploring Chemistry with Electronic Structure Methods; Gaussian: Pittsburgh, 1996.
19. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J Phys Chem 1992, 96, 135.
20. Peng, C.; Ayala, P. Y.; Schlegel, H. B. J Comp Chem 1996, 17, 49.
21. Nelsen, S. F.; Blackstock, S. C.; Yumibe, N. P.; Frigo, T. B.; Carpenter, J. E.; Weinhold, F. J Am Chem Soc 1985, 107, 143.
22. Dreizier, R. M.; Gross, E. K. U. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1990.
23. Levine, I. N. Quantum Chemistry; Prentice-Hall: Englewood Cliffs, NJ, 1991, p. 473.
24. Salzner, U.; Pickup, P. G.; Poirier, R. A.; Lagowski, J. B. J Phys Chem A 1998, 102, 2572.
25. Scott, I. A. The Interpretation of the Ultraviolet Spectra of Natural Products; Pergamon: Oxford, 1964, pp. 3-14.