Prediction of solvent effects on rate constant of [2+2] cycloaddition reaction of diethyl azodicarboxylate with ethyl vinyl ether using artificial neural networks

Bulletin of the Korean Chemical Society

Volumn 26, Issue 1, 2005, Pages 139-145

  Habibi Yangjeh, Aziz ^a   Nooshyar, Mahdi ^a  

^a UNIVERSITY OF MOHAGHEGH ARDABILI   (Iran)

Author keywords

Artificial neural networks; Multi parameter linear regression; Quantitative structure activity relationship; Reaction kinetics; Solvent effects

Indexed keywords

ALCOHOL; ALDEHYDE; ALKANE; ALKENE; AMINE; AZODICARBOXYLIC ACID DIETHYL ESTER; DICARBOXYLIC ACID; ETHER DERIVATIVE; ETHYL VINYL ETHER; PYRIDINE; SOLVENT; UNCLASSIFIED DRUG; VINYL DERIVATIVE;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; CYCLOADDITION; DIPOLE; LINEAR REGRESSION ANALYSIS; MASS SPECTROMETRY; PARTITION COEFFICIENT; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SOLVENT EFFECT;

EID: 14544283303     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: 10.5012/bkcs.2005.26.1.139     Document Type: Article

References (40)

1. Reichardt, C. Solvents and Solvent Effects in Organic Chemistry, 3rd ed.; VCH: 2003.
2. Cativiela, C.; Garcia, J. I.; Gil, J.; Martinez, R. M.; Mayoral, J. A.; Salvatella, L.; Urieta, J. S.; Mainer, A. M.; Abraham, M. H. J. Chem. Soc. Perkin Trans. 2 1997, 653.
3. Marcus, Y. J. Chem. Soc. Perkin Trans. 2 1994, 1015.
4. Gholami, M. R.; Habibi-Yangjeh, A. Int. J. Chem. Kinet. 2000, 32, 431.
5. Gholami, M. R.; Habibi-Yangjeh, A. J. Phys. Org. Chem. 2000, 13, 468.
6. Gholami, M. R.; Habibi-Yangjeh, A. Int. J. Chem. Kinet. 2001, 33, 118.
7. Habibi-Yangjeh, A.; Gholami, M. R.; Mostaghim, R. J. Phys. Org. Chem. 2001, 14, 884.
8. Marcus, Y. The Properties of Solvents; John Wiley and Sons: 1999.
9. Karelson, M.; Lobanov, V. S. Chem. Rev. 1996, 96, 1027.
10. Kamlet, M. J.; Abboud, J. L.; Taft, R. W. J. Am. Chem. Soc. 1977, 99, 6027.
11. Kamlet, M. J.; Taft, R. W. Prog. Org. Chem. 1983, 48, 2877.
12. Taft, R. W.; Abraham, M. H.; Famini, G. R.; Doherty, R. M.; Abboud, J. L.; Kamlet, M. J. J. Pharm. Sci. 1985, 74, 807.
13. Kamlet, M. J.; Taft, R. W.; Famini, G. R.; Doherty, R. M. Acta Chem. Scand. 1987, 41, 589.
14. Lowrey, A. H.; Famini, G. R.; Wilson, L. Y. J. Chem. Soc. Perkin Trans. 2 1997, 1381.
15. Cronce, D. T.; Famini, G. R.; Soto, J. A. D.; Wilson, L. Y. J. Chem. Soc. Perkin Trans. 2 1998, 1293.
16. Engberts, J. B. F. N.; Famini, G. R.; Perjessy, A.; Wilson, L. Y. J. Phys. Org. Chem. 1998, 11, 261.
17. Famini, G. R.; Wilson, L. Y. J. Phys. Org. Chem. 1999, 12, 645.
18. Famini, G. R.; Benyamin, D.; Kim, C.; Veerawat, R.; Wilson, L. Y. Collect. Czech. Chem. Commun. 1999, 64, 1727.
19. Habibi-Yangjeh, A. Indian J. Chem. 2004, 43B, 1504.
20. Turner, J. V.; Maddalena, D. J.; Cutler, D. J. Int. J. Pharm. 2004, 270, 209.
21. Bose, N. K.; Liang, P. Neural Network Fundamentals; McGraw-Hill: 1996.
22. Zupan, J.; Gasteiger, J. Neural Networks in Chemistry and Drug Design; Wiley-VCH: Weinhein, 1999.
23. Anker, S. L.; Jurs, P. C. Anal. Chem. 1992, 64, 1157.
24. Xing, W. L.; He, X. W. Anal. Chim. Acta 1997, 349, 283.
25. Bunz, A. P.; Braun, B.; Janowsky, R. Fluid Phase Equilib. 1999, 158, 367
26. Homer J.; Generalis, S. C.; Robson, J. H. Phys. Chem. Chem. Phys. 1999, 1, 4075.
27. Goll, E. S.; Jurs, P. C. J. Chem. Inf. Comp. Sci. 1999, 39, 974.
28. Vendrame, R.; Braga, R. S.; Takahata, Y.; Galvao, D. S. J. Chem. Inf. Comput. Sci. 1999, 39, 1094.
29. Gaspelin, M.; Tusar, L.; Smid-Korbar, J.; Zupan, J.; Kristl, J. Int. J. Pharm. 2000, 196, 37.
30. Wegner, J. K.; Zell, A. J. Chem. Inf. Comput. Sci. 2003, 43, 1077.
31. Kuzmanovski, I.; Aleksovska, S. Chemometr. Intell. Lab. Syst. 2003, 67, 167.
32. Sebastiao, R. C. O.; Braga, J. P.; Yoshida, M. I. Thermochimica Acta 2004, 412, 107.
33. Jalali-Heravi, M.; Masoum, S.; Shahbazikhah, P. J. Magn. Reson. 2004, 171, 176.
34. Urata, S.; Takada, A.; Uchimaru, T.; Chandra, A. K.; Sekiya, A. J. Fluorine Chem. 2002, 116, 163.
35. Valkova, I.; Vracko, M.; Basak, S. C. Anal. Chim. Acta 2004, 509, 179.
36. Habibi-Yangjeh, A. Indian. J. Chem. 2003, 42B, 1478.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, 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.; Petersson, 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.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98 (Revision A. 1); Gaussian, Inc.: Pittsburgh, PA, 1998.
38. Hagan, M. T.; Menhaj, M. IEEE Trans. Neural Networks 1994, 5, 989.
39. Matlab 6.5. Mathworks, 1984-2002.
40. Demuth, H.; Beale, M. Neural Network Toolbox; Mathworks: Natick, MA, 2000.