Spectroscopy Analyses of Polyurethane/Polyaniline IPN Using Computational Simulation (Amber, MM+ and PM3 Method)
Rangel-Vazquez, Norma-Aurea; Sánchez-López, Carlos; Felix, Francisco Rodriguez
http://dx.doi.org/10.1590/0104-1428.1496
Polímeros: Ciência e Tecnologia, vol.24, n4, p.453-463, 2014
Abstract
The polyurethane (PU)/polyaniline (PANI) IPN, at three composition ratios (95/05, 75/25, 60/40), were analyzed, after the action of the urease enzyme, by means of the Hyperchem 8v software. Theoretical analysis of Gibbs free energy, FTIR, and 13C-NMR were done. The generation of functional groups due to hydrolysis was analyzed by FTIR. The 13C-NMR spectra of the three ratios showed a superposition of the individual spectra of PU and PANI and an appreciable decrease of the signals due to the action of the urease enzyme. The orbits showed that the electron density of the HOMO (Highest Occupied Molecular Orbital) is predominantly localized on the C-C bond, indicating that the binding of PU/PANI with the urease enzyme contains a vacant d-orbital. It is concluded that the adsorption of the urease enzyme increases the degree of hydrolysis of the IPN.
Keywords
PU, PANI, Hyperchem 8v.
References
1. Hesketh, P. J. & Misra, D. - Electrochem. Soc. Interface, 21, p.61 (2012).
2. Arshak, K.; Velusamy, V.; Korostynska, O.; Oliwa-Stasiak, K. & Adley, C. - IEEE Sens. J, 9, p.1942, (2009). http:// dx.doi.org/10.1109/JSEN.2009.2032052
3. Angelopoulos, M. - IBM J. Res. Dev., 45, p.57 (2001).
4. Alam, M.; Ansari, A. A.; Shaik, M. R. & Alandis, N. M. - Arabina J. Chem., 6, p.341 (2013). http://dx.doi. org/10.1016/j.arabjc.2012.04.021
5. Pant, H. C.; Patra, M. K.; Negi, S. C.; Bhatia, A.; Vadera, S. R. & Kumar, N. - Bull. Mater. Sci., 29, p.379 (2006). http:// dx.doi.org/10.1007/BF02704139
6. MacDiarmid, A. G. - Angew. Chem. Int. Ed., 40, p.2581 (2001). http://dx.doi.org/10.1002/1521- 3773(20010716)40:14<2581::AID-ANIE2581>3.0.CO;2-2
7. Dai, L. & Mau, A. W. H. - Adv. Mater., 13, p.899 (2001). http://dx.doi.org/10.1002/1521- 4095(200107)13:12/13<899::AID-ADMA899>3.0.CO;2-G
8. Meier, H.; Lehmann, M. & Kolb, U. - Chem. Eur. J., 6, p.2462 (2000). http://dx.doi. org/10.1002/1521-3765(20000703)6:13<2462::AIDCHEM2462> 3.0.CO;2-A
9. Bredas, J. L. & Street, G. B. - Acc. Chem. Res., 18, p.309 (1985). http://dx.doi.org/10.1021/ar00118a005
10. Chakane, P. S.; Jain, L. S. & Bhoraskar, S. V. - Trans. SAEST, 1, p.35 (2002).
11. Patil, O.; Heeger, A. J. & Wudl, F. - Chem. Rev., 88, p.183 (1988). http://dx.doi.org/10.1021/cr00083a009
12. Luo, J.; Wang, X.; Li, J.; Zhao, X. & Wang, F. - Polymer, 48, p.4368 (2007). http://dx.doi.org/10.1016/j. polymer.2007.05.062
13. Trchová, M.; Sedenkova, M. I.; Tobolkova, E. & Stejskal, J. - Polym. Degrad. Stab., 86, p.179 (2004). http://dx.doi. org/10.1016/j.polymdegradstab.2004.04.011
14. Stejskal, J. & Gilbert, R. G. - Pure Appl. Chem., 74, p.857 (2002).
15. Reza, N. M.; Golbabaee, M.; Moghaddam, A. B.; Dinarvand, R. & Sedghi, R. - Int. J. Electrochem. Sc., 3, p.1117 (2008).
16. Del Castillo-Castro, T.; Castillo-Ortega, M. M.; Villarreal, I.; Brown, F.; Grijalva, H.; Pérez-Tello, M.; Nuño-Donlucas, S. M. & Puig, J. E. - Composites Part A, 38, p.639 (2007). http://dx.doi.org/10.1016/j.compositesa.2006.02.001
17. Sedenkova, I.; Trchová, M. & Stejskal, J. - Polym. Degrad. Stab., 93, p.2147 (2008).
18. Zun-Li, M.; Zhong-Li, Z.; Hong, C.; Gui-Ping, N. & Hua- Feng, S. - Carbohydr. Polym., 75, p.660 (2009).
19. Lee, H. Y.; Rwei, S. P.; Wang, L. & Chen, P. H. - Mater. Chem. Phys., 112, p.805 (2008). http://dx.doi.org/10.1016/j. matchemphys.2008.06.050
20. Rangel-Vázquez, N. A.; Salgado-Delgado, R.; García- Hernández, E.; Mendoza-Martínez, A. M. & Gómez- Jimenez, M. A. – Braz. J. Mater. Sci. Eng., 4, p.45 (2010).
21. Zhou, C.; Han, J.; Song, G. & Guo, R. - Eur. Polym. J., 44, p.2850 (2008). http://dx.doi.org/10.1016/j. eurpolymj.2008.01.025
22. Islam, S.; Lakshmi, G. B. V. S.; Siddiqui, A. M.; Husain, M. & Zulfequar, M. - Int. J. Polym. Sci., 2013, p.1 (2013). http://dx.doi.org/10.1155/2013/307525
23. Abdulla H. S. & Abbo, A. I. - Int. J. Electrochem. Sci., 7, p.10666 (2012).
24. Schmidt, V.; Domenech, S. C.; Soldi, M. S.; Pinheiro, E. A. & Soldi, V. - Polym. Degrad. Stab., 83, p.519 (2004). http:// dx.doi.org/10.1016/j.polymdegradstab.2003.08.011
25. Rangel-Vázquez, N. A.; Salgado-Delgado, R.; García- Hernández, E. & Mendoza-Martínez, A. M. - J. Mex. Chem. Soc., 53, p.248 (2009).
26. Wang, T. L.; Yang, C. H.; Shieh, Y. T. & Yeh, A. C. - Eur. Polym. J., 45, p.387 (2009). http://dx.doi.org/10.1016/j. eurpolymj.2008.11.020
27. Vicentini, D. S.; Barra, G. M. O.; Bertolino, J. R. & Pires, A. T. N. - Eur. Polym. J., 43, p.4565 (2007). http://dx.doi. org/10.1016/j.eurpolymj.2007.06.046
28. Rangel-Vázquez, N. A.; Salgado-Delgado, R.; Garcia- Hernandez, E. & Mendoza-Martinez, A. M. - Rev. Iber. Polímeros, 11, p.179 (2010).
29. Rangel-Vázquez N. A. - “Poliuretano poroso/ Hidroxiapatita para Aplicaciones Biomédicas: Síntesis y Caracterización”, PhD thesis, Instituto Tecnológico de Ciudad Madero, México (2007).
30. Yilgör, E.; Yilgör, I. & Yurtsever, E. - Polymer, 43, p.6551 (2002). http://dx.doi.org/10.1016/S0032-3861(02)00567-0
31. Rangel-Vázquez, N. A. & Rodríguez-Felix, F. - “Computational Chemistry Applied in the Analyses of Chitosan/Polyvinylpyrrolidone/Mimosa Tenuiflore”, Science Publishing Group, Hong Kong (2013). PMid:24216118.
32. Rangel, N. A.; De Alva, H. E.; Romero, J.; Rivera, J. L.; Álvarez, A. & García, E. - Rev. Iber. Polímeros, 8, p.99 (2007).
33. Pretsch, T.; Jakob, I. & Müller, W. - Polym. Degrad. Stabil., 94, p.61 (2009). http://dx.doi.org/10.1016/j. polymdegradstab.2008.10.012
34. Ngoc, L. P. & Van, B. L. - J Sci Nat, Sci, & Tech, XXIII, p.19 (2007).
35. Wong, C. S. & Badri, K. H. - Mater. Sci. Appl., 3, p.78 (2012).
36. Omed, G. H.; Gelas, A.; Jamal, M.; Tahir, D. A. & Saeed, S. R. - IJAPM, 1, p.101 (2011).
37. Zujovic, Z. D.; Gizdavic-Nikolaidis, M. & Bowmaker, G. A. - Chem. New Zealand, 77, p.87 (2013).
38. Wu, C. S. - Express Polym. Lett., 6, p.465 (2012). http:// dx.doi.org/10.3144/expresspolymlett.2012.49
39. Kim, S.; Shin, S.; Spinks, G.; Kim, I. & Kim, S. - J. Appl. Polym. Sci., 96, p.867 (2005). http://dx.doi.org/10.1002/ app.21524
40. Araoyinbo, A. O.; Rahmat, A.; Derman, M. Z. & Ahmad, K. R. - Adv. Mater. Lett., 4, p.899 (2013).
41. Ayad, M. M.; Gemaey, A. H.; Salahuddin, N. & Shenashin, M. A. - J. Colloid Interf. Sci., 263, p.196 (2003). http:// dx.doi.org/10.1016/S0021-9797(03)00028-6
42. Ma, L.; Yan, J.; Gan, M.; Qiu, W.; He, L. & Li, J. - Polym. Test., 27, p.683 (2008). http://dx.doi.org/10.1016/j. polymertesting.2008.05.006
43. Rodrigues, P. C.; Lisboa-Filho, P. N.; Mangrich, A. S. & Akcelrud, L. - Polymer, 46, p.2285 (2005). http://dx.doi. org/10.1016/j.polymer.2005.01.020
44. Ma, J.; Li, Q.; Song, B.; Liu, D.; Zheng, B.; Zhang, Z. & Feng, Y. - J. Mol. Catal. B: Enzym., 56, p.151 (2009). http:// dx.doi.org/10.1016/j.molcatb.2008.03.012
45. Stewart, J. P. - J. Mol. Model., 10, p.155 (2004). PMid:14997367. http://dx.doi.org/10.1007/s00894-004- 0183-z
46. Salis, A.; Setzu, S.; Monduzzi, M. & Mula, G. - “Porous silicon-based electrochemical biosensors”, in: Biosensors: emerging materials and applications, cap 7, Pier A. Serra (ed.), InTech, Croatia, p.328 (2011).
47. Tuzun, N. S.; Bayata, F. & Sarac, A. S. - J. Mol. Struct.: THEOCHEM, 857, p.95 (2008). http://dx.doi. org/10.1016/j.theochem.2008.02.007
48. Kaur, M. & Datta, M. - “A Novel Methodology for the Total Conversion of Fly Ash into Value Added products: Zeolite. International Conference on Recycling & Reuse of Materials (ICRM 2009)”, Kerala, India (2009).
49. Mishra, A. K. & Tandon, P. - J. Phys. Chem. B, 113, p.9702 (2009). PMid:19569629. http://dx.doi.org/10.1021/ jp901143m
50. Reza-Nabid, M.; Golbabaee, M.; Bayandori, M.; Dinarvand, R. & Sedghi, R. - Int. J. Electrochem. Sci., 3, p.1117 (2008).
51. Gaudin, F. & Sintes-Zydowicz, N. – Colloid. Surface. A, 331, p.133 (2008). http://dx.doi.org/10.1016/j. colsurfa.2008.07.028
52. Ge, Z.; Zhang, X.; Dai, J.; Li, W. & Luo, Y. - Eur. Polym. J., 45, p.530 (2009). http://dx.doi.org/10.1016/j. eurpolymj.2008.11.008
53. Blinova, N.; Stejskal, J.; Trhová, M.; Prokes, J. & Omastova M. - Eur. Polym. J., 43, p.2331 (2007). http://dx.doi. org/10.1016/j.eurpolymj.2007.03.045
54. Olivucci, M.; Ragazos, N.; Bernardi, F. & Robb, M. A. - J. Am. Chem. Soc., 115, p.3710 (1993). http://dx.doi. org/10.1021/ja00062a042
55. Cantatore, E.; Gelinck, G. H. & De-Leeuw, D. M. - “Polymer electronics: from discrete transistors to integrated circuits and active matrix displays”, in: IEEE Proceedings of the Bipolar/BiCMOS Circuits and Technology Meeting, p.167, Eindhoven, Netherlands (2002).
56. Xu, B.; Choi, J.; Caruso, A. N. & Dowban, P. A. - Appl. Phys. Lett., 80, p.4342 (2002). http://dx.doi. org/10.1063/1.1484247
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