Electronic and physicochemical properties of selected nitrofurans: A theoretical study

International Journal of Quantum Chemistry

Volumn 104, Issue 4 SPEC. ISS., 2005, Pages 491-496

  Soriano Correa, Catalina ^a   Raya, Angelica ^b   Sánchez Ruiz, Juan F ^a   Esquivel, Rodolfo O ^c  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b UNIVERSIDAD DEL CARIBE   (Mexico)

^c DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

ab initio calculations; Electronic and structural properties; Nitrofurans; Nitroheterocycles; Physicochemical properties

Indexed keywords

AB INITIO CALCULATIONS; ELECTRONIC AND STRUCTURAL PROPERTIES; NITROFURANS; PHYSIOCHEMICAL PROPERTIES;

BACTERIA; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTROSTATICS; MOLECULES; NITROGEN COMPOUNDS; QUANTUM THEORY; STRUCTURAL ANALYSIS;

FURAN RESINS;

EID: 23944524883     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20625     Document Type: Article

References (19)

1. Wolff, M. E. Burger's Medicinal Chemistry, Part II, 4th ed.; John Wiley & Sons: New York, 1979.
2. Dodd, M. C.; Stillman, W. B.; Roys, M.; Crosby, C. J Pharmacol Exp Ther 1944, 82, 11.
3. Cramer, D. L.; Dodd, M. C. J Bacteriol 1946, 51, 293.
4. Boll, S.; Núñez-Vergara, L. J.; Martinez, C.; Chauviere, G.; Périé, J.; Squella, J. A. Electroanalysis 2003, 15, 19.
5. Pires, J. R.; Saito, C.; Gomes, S. L.; Giesbrecht, A. M.; Amaral, A. T-do. J Med Chem 2001, 44, 3673.
6. Merino, M.; Núñez-Vergara, L. J.; Squella, J. A. Electroanalysis 1999, 11, 1285.
7. Edwards, D. I. Antimicrob Chemother 1993, 9, 31.
8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; E. Scuseria, G.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery Jr., J. A.; stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Peterson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liasshenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzales, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzales, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. 1998, Gaussian 98, revision A.6, Gaussian Inc., Pittsburgh, PA.
9. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
10. Duchovic, R. J.; Hase, W. L.; Schlegel, H. B.; Frisch, M. J.; Raghavachari, K. Chem Phys Lett 1981, 85, 145.
11. Schlegel, H. B.; McDouall, J. J. W. In Computational Advances in Organic Chemistry; Ogretir C.; Csizmadia, J.G., Eds.; NATO-ASI Series C 330; Kluwer Academic: The Netherlands, 1991, 167.
12. (a) Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd ed. Gaussian: Pittsburgh, PA, 1995;
13. (b) Frisch, A.; Frisch, M. J. Gaussian 98 User's Reference, 2nd ed.; Gaussian: Pittsburgh, PA, 1999.
14. Dehareng, D.; Dive, G. J Comp Chem 2000, 21, 483.
15. Mölder, U.; Burk, P.; Koppel, I. A. Int J Quantum Chem 2001, 82, 73.
16. Soriano-Correa, C.; Esquivel, O. R.; Sagar, R. P. Int J Quantum Chem 2003, 94, 165.
17. Mayer, I. Int J Quantum Chem 1986, 29, 477.
18. Politzer, P.; Truhlar, D. G. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Academic Press: New York, 1981.
19. Hollingsworth, C. A., Seybold, P. G.; Hadad, C. M. Int J Quantum Chem 2002, 90, 1396.