Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions

Journal of Physical Chemistry A

Volumn 110, Issue 44, 2006, Pages 12231-12235

  Melin, Junia ^a,b   Mishra, Manoj K ^a,c   Ortiz, J V ^a,b  

^a KANSAS STATE UNIVERSITY   (United States)

^b AUBURN UNIVERSITY   (United States)

^c INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC ANIONS; ELECTRON DETACHMENT ENERGIES; ELECTRON PROPAGATOR; PYRROLIDE;

ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; NEGATIVE IONS; NITROGEN;

AROMATIC COMPOUNDS;

EID: 33751342433     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0632743     Document Type: Article

References (21)

1. Fau, S.; Wilson, K. J.; Bartlett, R. J. J. Phys. Chem. A 2002, 106, 4639.
2. Gagliardi, L.; Orlandi, G.; Evangelisti, S.; Rons, B. O. J. Chem. Phys. 2001, 114, 10733.
3. Nguyen, M. T.; Ha, T. K. Chem. Phys. Lett. 2001, 335, 311.
4. Vianello, R.; Maksic, Z. B. Mol. Phys. 2005, 103, 209.
5. Vij, A.; Wilson, W. W.; Vij, V.; Tham, F. S.; Sheeny, J. A.; Christe, K. O. J. Am. Chem. Soc. 2001, 123, 6308.
6. Vij, A.; Pavlovich, J. G.; Wilson, W. W.; Vij, V.; Christe, K. O. Angew. Chem. Int. Ed. 2002, 41, 3051.
7. Butler, R. N.; Stephens, J. C.; Burke, L. A. Chem. Commun. 2003, 1016.
8. Ostrovskii, V. A.; Brusalimskii, G. B.; Shcherbinin, M. B. Z. Org. Khimi 1995, 31, 1422.
9. Gianola, A. J.; Ichino, T.; Hoenigman, R. L.; Kato, S.; Bierbaum, V. M.; Lineberger, W. C. J. Phys. Chem. A 2004, 108, 10326.
10. Gianola, A. J.; Ichino, T.; Hoenigman, R. L.; Kato, S.; Bierbaum, V. M.; Lineberger, W. C. J. Phys. Chem. A 2005, 109, 11504.
11. Gianola, A. J.; Ichino, T.; Kato, S.; Bierbaum, V. M.; Lineberger, W. C. J. Phys. Chem. A 2006, 110, 8457.
12. Kurup, A.; Garg, R.; Carini, D. J.; Hansch, C. Chem. Rev. 2001, 101, 2727.
13. Linderberg, J.; Öhrn, Y. Propagators in Quantum Chemistry, 2nd ed.; Wiley: Hoboken, NJ, 2004.
14. Ortiz, J. V. Adv. Quantum Chem. 1999, 33, 35.
15. Mishra, M. K.; Medikeri, M. N. Adv. Quantum Chem. 1996, 27, 225.
16. (a) Ferreira, A. M.; Seabra, G.; Dolgounitcheva. O.; Zakrzewski, V. G.; Ortiz, J. V. In Quantum Mechanical Predictions of Thermochemistry Data; Cioslowski, J., Ed.; Kluwer: Dordrecht, 2001; p 131.
17. (b) Ortiz J. V. In Computational Chemistry: Reviews of Quantum Current Trends: Leszczynski, J., Ed.; World Scientific: Singapore. 1997; Vol. 2. p 1.
18. (c) Venkatnathan, A., Mahalakshmi, S.; Mishra, M. K., J. Chem. Phys. 2001, 114, 35.
19. (d) Mahalakshmi, S.; Venkatnathan, A.; Mishra, M. K. J. Chem. Phys. 2001, 115, 4549.
20. Gaussian03, Revision B.03; Frisch, M. J.; Trucks, G. W.; Schlegel, H.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 2003.
21. Ortiz, J. V. Int. J. Quantum Chem. 2005, 105, 803.