Sensing abilities of crown ether functionalized polythiophenes

Chemistry - A European Journal

Volumn 15, Issue 18, 2009, Pages 4676-4684

  Casanovas, Jordi ^a   Preat, Julien ^b   Zanuy, David ^b   Alemán, Carlos ^b  

^a UNIVERSITY OF LLEIDA   (Spain)

^b UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

Author keywords

Ab inilio calculations; Alkali melals; Crown compounds; Molecular dynamics; Sensors

Indexed keywords

15-CROWN-5 ETHERS; AB INILIO CALCULATIONS; AB INITIO AND DFT; ALKALI IONS; ALKALI MELALS; CONJUGATED SYSTEMS; CROWN COMPOUNDS; ENTROPIC CONTRIBUTIONS; FUNCTIONALIZED; MACROCYCLIC CAVITIES; METALLIC CATIONS; METALLIC IONS; MOLECULAR DYNAMICS SIMULATIONS; OXIDIZED STATE; POLYTHIOPHENE DERIVATIVES; POLYTHIOPHENES; QUANTUM-MECHANICAL CALCULATIONS; REPULSIVE INTERACTIONS; THEORETICAL STUDIES;

BINDING ENERGY; CONDUCTING POLYMERS; CROWN ETHERS; ELECTRONIC PROPERTIES; ETHERS; IONIZATION POTENTIAL; IONS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; ORGANIC CONDUCTORS; ORGANIC POLYMERS; POLYMERS; SENSORS; THIOPHENE;

DYNAMICS;

EID: 65349143655     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200802006     Document Type: Article

References (35)

1. a) D. T. McQuade. A. E. Pullen. T. M. Swager, Chem. Rev, 2000, 100, 2537;
2. b) T. M. Swager. Acc. Chem. Res, 1998, 31, 201.
3. L. M. Goldenberg, M. R. Bryce, M. C. Petty, J. Mater. Chem, 1999, 9, 1957.
4. J. Roncali, J. Mater. Chem, 1999, 9, 1875.
5. P. Blanchard, P. Leriche, P. Frére. J. Roncali, Advanced Functional Polythiophenes Based on Tailored Precursors in Handbook of Conducting Polymers, 3rd ed. (Eds.: T. A. Skotheim, J. R. Reynolds), CRC Press. Boca Raton. 2007, Chapter 13.
6. F. Sannicolò, E. Brenna, T. Bennincori. G. Zotti, S. Zecchin. G. Schiavon, T. Pilati, Chem. Mater, 1998, 10, 2167.
7. P. Blanchard, L. Huchet, E. Levillain, J. Roncali, Electrochem. Commun, 2000, 2, 1.
8. I. Perepichka, E. Levillain, M. Sallé, J. Roncali. Chem. Mater, 2002, 14, 449.
9. F. Moggia, H. Brisset, F. Fages, P. Blanchard, J. Roncali, Electrochem. Commun, 2006, 8, 533.
10. M. J. Marsella, T. M. Swager, J. Am. Chem. Soc, 1993, 115, 12214.
11. S. Scheib, P. Bauerle, J, Mater. Chem, 1999, 9, 2139.
12. P. Bauerle, S. Scheib, Adv. Mater, 1993, 5, 848.
13. P. Bäuerle, S. Scheib, Acta Polym, 1995, 46, 124-129.
14. B. Jousselme, P. Blanchard, E. Levillain, J. Delaunay, M. Allain, P. Richomme, D. Rondeau, N. Gallego-Planas, J. Roncali, J. Am. Chem. Soc, 2003, 125, 1364.
15. D. Demeter, P. Blanchard, 1. Grosu, J. Roncali, Electrochem. Commun, 2007, 9, 1587.
16. D. Demeter, P. Blanchard, M. Allain, I. Grosu, J. Roncali, J. Org. Chem, 2007, 72, 5285.
17. J. Casanovas, D. Zanuy, C. Alemán, Macromolecules 2008, 41, 3919.
18. a) A. D. Becke, J. Chem. Phys, 1993, 98, 1372;
19. b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
20. A. D. McLean, G. S. Chandler, J. Chem. Phys, 1980, 72, 5639.
21. C. Moller, M. S. Plesset, Phys. Rev, 1934, 46, 618.
22. S. F. Boys, F. Bernardi, Mol. Phys, 1970, 19, 553.
23. J. Schlitter, Chem. Phys. Lett, 1993, 215, 617.
24. H. Schäfer, H. E. Mark, W. F. van Gunsteren, J, Chem. Phys, 2000, 113, 780.
25. M. Levy, A. Nagy, Phys. Rev. A 1999, 59, 1687.
26. T. Koopmans, Physica 1934, 1, 104.
27. J. F. Janak, Phys. Rev. B 1978, 18, 7165.
28. J. Casanovas, C. Alemán, J. Phys. Chem. C 2007, 111, 4823.
29. Gaussian 03, Revision B.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery,Jr., T. Vreven Jr., 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. Fores-man, 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, Inc., Pittsburgh, PA, 2003.
30. J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kale, K. Schulten, J. Comput. Chem, 2005, 26, 1781-1802.
31. D. Zanuy, J. Casanovas, C. Aleman, J. Phys. Chem. B 2006, 110, 9876-9881.
32. W. Cornell, P. D. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, P. KolL man, J. Am. Chem. Soc, 1995, 117, 5179-5197.
33. J. Wang, P. Cieplak, P. A. Kollman, J. Comput. Chem, 2000, 21, 1049-1074.
34. T. Fox, P. A. Kollman, J. Phys. Chem. B 1998, 102, 8070-8079.
35. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, J. R. Haak, J. Chem. Phys. 1984, 81, 3684-3690.