CHIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of potentially organic corrosion inhibitors

Journal of Molecular Structure: THEOCHEM

Volumn 681, Issue 1-3, 2004, Pages 83-88

  Rodríguez Valdez, Luz María ^a   Martínez Villafañe, Alberto ^a   Glossman Mitnik, Daniel ^a  

^a CENTRO DE INVESTIGACIÓN EN MATERIALES AVANZADOS   (Mexico)

Author keywords

Corrosion inhibitors; DFT; Infrared spectrum; Molecular structure; Thiatriazoles; Ultraviolet spectrum

Indexed keywords

TRIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CORROSION; DENSITY FUNCTIONAL THEORY; INFRARED SPECTROSCOPY; MATHEMATICAL ANALYSIS; STRUCTURE ANALYSIS; THEORETICAL MODEL; ULTRAVIOLET SPECTROSCOPY; VALIDATION PROCESS;

EID: 3543024536     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.04.058     Document Type: Article

References (34)

1. Sastri V.S. Corrosion Inhibitors - Principles and Applications. 1998;Wiley, Chichester
2. Sastri V.S., Perumareddi J.R. Corrosion Science. 53:1997;617
3. Mora-Mendoza J.L., Chacón-Nava J.G., Zavala-Olivares G., González-Núñez M.A., Turgoose S. Corrosion Engineering. 58:2002;608
4. Schmitt G. British Corrosion Journal. 19:1984;165
5. Quraishi M.A., Sharma H.K. Materials Chemistry and Physics. 78:2002;18
6. Growcock F.B. Corrosion Science. 45:1989;1003
7. Wang D., Li S., Ying Y., Wang M., Xiao H., Chen Z. Corrosion Science. 41:1999;1911
8. Cruz J., García-Ochoa E., Castro M. Journal of the Electrochemical Society. 150:2003;26
9. Parr R.G., Yang W. Density Functional Theory of Atoms and Molecules. 1989;Oxford University Press, New York
10. 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, GAUSSIAN 03, Revision B.05, Gaussian, Inc., Pittsburgh PA, 2003.
11. Foresman J.B., Frisch A.E. Exploring Chemistry with Electronic Structure Methods. Second. ed:1996;Gaussian Inc, Pittsburgh, PA
12. Montgomery J.A. Jr., Frisch M.J., Ochterski J.W., Petersson G.A. J. Chem. Phys. 110:1999;2822
13. Curtiss L.A., Raghavachari K., Trucks G.W., Pople J.A. J. Chem. Phys. 94:1991;7221
14. Petersson G.A., Bennet A., Tensfeldt T.G., Al-Laham M.A., Shirley W.A., Mantzaris J. Journal of Chemical Physics. 89:1988;2193
15. Petersson G.A., Al-Laham M.A. J. Chem. Phys. 94:1991;6081
16. Adamo C., Barone V. Journal of Chemical Physics. 110:(13):1999;6158-6170
17. Perdew J.P., Burke K., Ernzerhof M. Physical Review Letters. 77:1996;3865-3868
18. Lewars E. Computational Chemistry - Introduction to the Theory and Applications of Molecular and Quantum Mechanics. 2003;Kluwer, Dordrecht
19. Stratmann R.E., Scuseria G.E., Frisch M.J. Journal of Chemical Physics. 109:1998;8218
20. Bauernschmitt R., Ahlrichs R. Chemical Physics Letters. 256:1996;454
21. Casida M.E., Jamorski C., Casida K.C., Salahub D.R. Journal of Chemical Physics. 108:1998;4439
22. S.I. Gorelsky, SWizard program, revision 3.5, 2004, http://www.obbligato. com/software/swizard.
23. Foces-Foces C., Cano F.H., García Blanco S. Acta Crystallography B. 31:1975;2310
24. Foces-Foces C., Fayos J., Cano F.H., García Blanco S. Acta Crystallography B. 33:1977;910
25. Esteban Calderón C., Martínez Ripoll M., García Blanco S. Acta Crystallography B. 35:1979;2795
26. Esteban Calderón C., Martínez Ripoll M., García Blanco S. Acta Crystallography B. 38:1982;1340. see also page 2296
27. Baker R.J., Chiu S., Klein C., Timberlake J.W., Trefonas L.M. Journal of the American Chemical Society. 45:1980;482
28. Glossman-Mitnik D., Márquez-Lucero A. Journal of Molecular Structure (Theochem). 535:2001;39-47
29. Glossman-Mitnik D., Márquez-Lucero A. Journal of Molecular Structure (Theochem). 538:2001;201-210
30. Glossman M.D. Journal of Molecular Structure (Theochem). 390:1997;67
31. Glossman-Mitnik D., Márquez-Lucero A. Journal of Molecular Structure (Theochem). 548:2001;153-163
32. Amato J.S., Karady S., Reamer A.A., Schlegel H.B., Spriger J.P., Weinstock L.M. Journal of Organic Chemistry. 104:1982;1175
33. Glossman-Mitnik D., Márquez-Lucero A. International Journal of Quantum Chemistry. 81:2001;105-115
34. Glossman-Mitnik D., Márquez-Lucero A. Journal of Molecular Structure (Theochem). 536:2001;41-51