Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I): Ab initio and DFT calculations

Journal of Saudi Chemical Society

Volumn 16, Issue 4, 2012, Pages 437-444

  Djebaili, Abdelbaki ^a   Labidi, Nouar Sofiane ^a  

^a UNIVERSITY OF BATNA   (Algeria)

Author keywords

Ab initio; DFT; Halogens; Isomerization; Kinetics; Polyacetylene

Indexed keywords

EID: 84866162205     PISSN: 13196103     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jscs.2011.09.009     Document Type: Article

References (41)

1. An Z., Wong K.Y. J. Chem. Phys. 2001, 114:1010.
2. Baker J. J. Comp. Chem. 1986, 7(4):385.
3. Banerjee A., Adams N., Simons J., Shepard R. J. Phys. Chem. 1985, 87:52.
4. Becke A.D. Phys. Rev. A 1988, 38:3098.
5. Chiang C.K., Fincher C.R., Park Y.W., Heeger A.J., Shirakawa H., Louis E.J., Gau S.C., MacDiarmid A.G. Phys. Rev. Lett. 1977, 39:1098.
6. Champagne B., Spassova M., Jadin J.B., Kirtman B. J. Chem. Phys. 2002, 116:3935.
7. Durig J.R., Bucy N.E., Cole R.H. Can. J. Phys. 1975, 53 1832.
8. Fabiano E., Della Sala F. Chem. Phys. Lett. 2006, 418:496.
9. Fonseca T.L., Castro M.A., Cunha C., Amaral O.A.V. Synth. Met. 2001, 123:11.
10. Frisch et al., 2003. Gaussian 03, Revision B.03, Pittsburgh PA.
11. Gal Y.S., Jin S.H., Kim S.H., Lee H.J., Shim S.Y., Lim K.T. J. Ind. Eng. Chem. 2004, 10:911.
12. Giorgetti E., Toci G., Vannini M., Giammanco F. Opt. Commun. 2003, 217:431.
13. Gal Y.S., Gui T.L., Jin S.H., Park J.W., Koh K., Lee W.C., Kim S.H., Kim S.Y. Synth. Met. 2003, 135:352.
14. Guo H., Karplus M. J. Chem. Phys. 1991, 94:3679.
15. Huang H., Pickup P.G. Chem. Mater. 1998, 10:2212.
16. HyperChem, 2009. Molecular Modelling System, Hypercube Inc., 1115 NW 4th Street, Gainesville, FL 32601, USA.
17. Harris A.D., Michael B.O., Roseanne J.S. J. Phys. Chem. A 2006, 110:9325.
18. Henseler D., Rebentisch R., Hohlneicher G. Int. J. Quantum. Chem. 1999, 72:295.
19. Jin S.H., Kang S.Y., Kim M.Y., Chan Y.U., Kim J.Y., Lee K., Gal Y.S. Macromolecules 2003, 36:3841.
20. Jin S.H., Kim M.Y., Kim J.Y., Lee K., Gal Y.S. J. Am. Chem. Soc. 2004, 126:2474.
21. Labidi N.S., Djebaili A. Mater. Sci. Eng. B 2010, 169:28.
22. Labidi N.S., Kanoun M.B., de Wergifosse M., Champagne B. Int. J. Quantum Chem. 2011, 111:1583.
23. Lee J.Y., Park D.W., Lim J.O. Macromol. Res. 2003, 11:481.
24. Liu R., Zhou X. J. Phys. Chem. 1993, 97:185.
25. Masuda T., Higashimura T. Acc. Chem. Res. 1981, 17:51.
26. Metzger K.C., Welsh W.J. Polym. Prepr. 1984, 25:195.
27. Metzger K.C., Welsh W.J. Polym. Prepr. 1984, 25:268.
28. Nagai K., Masuda T., Nakawaga T., Freeman B.D., Finnau I. Prog. Polym. Sci. 2001, 26:721.
29. Panchenko Y.N., Krasnoshchiokov S.V., George P., Bock C.W. Struct. Chem. 1992, 3:15.
30. Perpète E.A., Champagne B. J. Mol. Struct. (Theochem.) 1999, 487:39.
31. Pullen S.H., Anderson N.A., Walker L.A., Sension R.J. J. Chem. Phys. 1997, 107:4985.
32. Salzner U. J. Phys. Chem. B 2003, 107:1129.
33. Skwara B., Bartkowiak W., Zawada A., Gora R.W., Leszczynski J. Chem. Phys. Lett. 2007, 436:116.
34. Teraguchi M., Suzuki J.I., Kaneko T., Aoki T., Masuda T. Macromolecules 2003, 36:9694.
35. Tkachenko L.I., Lisitskaya A.P., Roshchupkina O.S., Smirnov V.A., Aldoshin S.M. Russ. Chem. Bull. 2004, 6(53):1168.
36. Turner R.B., Mallon B.J., Tichy M., Doering W., Roth W.R., Schroder G. J. Am. Chem. Soc. 1973, 95:8605.
37. Traetteberg M. Acta Chem. Scand. 1968, 22:628.
38. Ulitsky A.V., Boldyrev A.I., Gutsev G.L., Ovchinnikov A.A. Synth. Met. 1988, 25:345.
39. Yamabe T., Tanaka K., Teramae H., Fukui K., Shirakawa H., Ikeda S. Synth. Met. 1980, 1:321.
40. Zalesny R., Bartkowiak W., Toman P., Leszczynski J. Chem. Phys. 2007, 337:77.
41. Zhu W., Wu G.S., Jiang Y. Int. J. Quantum Chem. 2002, 86:390.