Molecular design and density functional theory investigation of polymer

Polymer International

Volumn 60, Issue 2, 2011, Pages 211-221

  Fu, Yangwu ^a   Shen, Wei ^b   Li, Ming ^b  

^a CHONGQING THREE GORGES UNIVERSITY   (China)

^b SOUTHWEST UNIVERSITY   (China)

Author keywords

Benzobisthiadiazole; D:A ratio; Donor acceptor; Electronic properties

Indexed keywords

BAND GAPS; BENZOBISTHIADIAZOLE; BOND LENGTH ALTERNATION; CONDUCTING MATERIALS; CONJUGATED COPOLYMERS; CONJUGATED OLIGOMER; D:A RATIO; DENSITY FUNCTIONAL THEORY METHODS; DONOR AND ACCEPTOR; DONOR-ACCEPTORS; EFFECTIVE MASS; ELECTRICALLY CONDUCTIVE; ELECTRON DONORS; HYDROGEN BOND DONORS; INTRA-MOLECULAR CHARGE TRANSFER; INTRAMOLECULAR HYDROGEN BOND; MOLECULAR DESIGN; STRUCTURE AND PROPERTIES; THEORETICAL RESULT; THIADIAZOLES;

BOND LENGTH; CHARGE TRANSFER; CONDUCTIVE MATERIALS; COPOLYMERIZATION; COPOLYMERS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; FUNCTIONAL POLYMERS; HYDROGEN; HYDROGEN BONDS; ION EXCHANGE; MASS TRANSFER; NITROGEN COMPOUNDS; OLIGOMERS; ORGANIC COMPOUNDS; ORGANIC POLYMERS; POLYMERS; THIOPHENE;

ELECTRONIC PROPERTIES;

EID: 78651423837     PISSN: 09598103     EISSN: 10970126     Source Type: Journal    
DOI: 10.1002/pi.2928     Document Type: Article

References (54)

1. Roncali J, Chem Rev 97: 173-205 (1997).
2. van Mullekom HAM, Vekemans JAJM, Havinga EE and Meijer EW, Mater Sci Eng R 32: 1-40 (2001).
3. Ajayaghosh A, Chem Soc Rev 32: 181-191 (2003).
4. Thompson BC, Madrigal LG, Pinto MR, Kang T-S, Schanze KS and Reynolds JR, J Polym Sci A: Polym Chem 43: 1417-1431 (2005).
5. Kulkarni AP, Zhu Y and Jenekhe SA, Macromolecules 38: 1553-1563 (2005).
6. Babel A and Jenekhe SA, J Phys Chem B 106: 6129-6132 (2002).
7. Katz HE and Bao Z, J Phys Chem B 104: 671-678 (2000).
8. Brédas JL, Heeger AJ and Wudl F, J Chem Phys 85: 4673-4678 (1986).
9. Tachibana M, Tanaka S, Yamashita Y and Yoshizawa K, J Phys Chem B 106: 3549-3556 (2002).
10. Fu Y, Shen W and Li M, Polymer 49: 2614-2620 (2008).
11. Havinga EE, ten Hoeve W and Wynberg H, Polym Bull 29: 119-126 (1992).
12. Havinga EE, ten Hoeve W and Wynberg H, Synth Met 299: 55-57 (1993).
13. Yamashita Y, Ono K, Tomura M and Tanaka S, Tetrahedron 53: 10169-10178 (1997).
14. Ono K, Tanaka S and Yamashita Y, Angew Chem 106: 2030-2032 (1994).
15. Hamuro Y, Geib SJ and Hamilton AD, Angew Chem 106: 465-467 (1994).
16. Palmans ARA, Vekemans JAJM and Meijer EW, Recl Trav Chim Pays-Bas 114: 277-284 (1995).
17. Palmans ARA, Vekemans JAJM, Fischer HR, Hikmet RA and Meijer EW, Chem Eur J 3: 300-307 (1997).
18. Rao VP, Wong KY, Jen AK-Y and Drost KJ, J Chem Mater 6: 2210-2212 (1994).
19. Blenkle M, Boldt P, Bräuchle C, Grahn W, Ledoux I, Nerenz H, et al, J Chem Soc Perkin Trans 2 1377-1384 (1996).
20. Kim O-K, Fort A, Barzoukas M, Blanchard-Desce M and Lehn J-M, J Mater Chem 9: 2227-2232 (1999).
21. Fuller LS, Iddon B and Smith KA, J Chem Soc Perkin Trans 1 3465-3470 (1997).
22. Bakhshi AK, Ago H, Yoshizawa K, Tanaka K and Yamabe T, J Chem Phys 104: 5528-5538 (1996).
23. Gandhi G and Bakhshi AK, Chem Phys 309: 143-155 (2005).
24. Karikomi M, Kitamura C, Tanaka S and Yamashita Y, J Am Chem Soc 117: 6791-6792 (1995).
25. Hohenberg P and Kohn W, Phys Rev B 136: 864-871 (1964).
26. Kohn W and Sham L, J Phys Rev A 140: 1133-1138 (1965).
27. Parr RG and Yang W, Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York, pp. 87-104 (1989).
28. Becke AD, J Chem Phys 98: 5648-5652 (1993).
29. Lee C, Yang W and Parr RG, Phys Rev B 37: 785-789 (1988).
30. Foster JP and Weinhold F, J Am Chem Soc 102: 7211-7218 (1980).
31. Reed AE, Weinstock RB and Weinhold F, J Chem Phys 83: 735-746 (1985).
32. Carpenter JE and Weinhold F, J Mol Struct (THEOCHEM) 169: 41-62 (1988).
33. Reed AE, Curtiss LA and Weinhold F, Chem Rev 88: 899-926 (1988).
34. Bader RFW, Atoms in Molecules: A Quantum Theory, International Series of Monographs on Chemistry, vol. 22. Oxford University Press, Oxford, pp. 1-126 (1990).
35. Vosko SH, Wilk L and Nusair M, Can J Phys 58: 1200-1211 (1980).
36. Kudin KN and Scuseria GE, Phys Rev B 61: 16440-16453 (2000).
37. Pino R and Scuseria GE, J Chem Phys 121: 8113-8119 (2004).
38. Zade SS and Bendikov M, Org Lett 8: 5243-5246 (2006).
39. Pai C-L, Liu C-L, Chen W-C and Jenekhe SA, Polymer 47: 699-708 (2006).
40. Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, et al, Gaussian 03, Revision A.1. Gaussian Inc., Pittsburgh, PA (2003).
41. Li YA, J Mol Struct (THEOCHEM) 862: 21-27 (2008).
42. Scheiner S, Hydrogen Bonding: A Theoretical Perspective. Oxford University Press, New York, pp. 292-365 (1997).
43. Jeffrey GA and Saenger W, Hydrogen Bonding in Biological Structures. Springer-Verlag, Berlin, pp. 3-288 (1991).
44. Stone AJ, The Theory of Intermolecular Forces. Oxford University Press, New York, pp. 25-119 (1996).
45. Schleyer PvR, Maerker C, Dransfeld A, Jiao H and Hommes NJRvE, J Am Chem Soc 118: 6317-6318 (1996).
46. Fu Y, Li M and Shen W, Mol Simul 35: 1279-1287 (2009).
47. Fu Y, Shen W and Li M, Macromol Theory Simul 17: 385-392 (2008).
48. Chen Z, Wannere CS, Corminboeuf C, Puchta R and Schleyer PvR, Chem Rev 105: 3842-3888 (2005).
49. Schleyer PvR, Jiao H, Hommes NJRvE, Malkin VG and Malkina O, J Am Chem Soc 119: 12669-12670 (1997).
50. Schleyer PvR, Manoharan M, Wang Z-X, Kiran B, Jiao H, Puchta R, et al, Org Lett 3: 2465-2468 (2001).
51. Zade SS and Bendikov M, Org Lett 8: 5243-5246 (2006).
52. Karikomi M, Kitamura C, Tanaka S and Yamashita Y, J Am Chem Soc 117: 6791-6792 (1995).
53. Gandhi G and Bakhshi AK, Chem Phys 309: 143-155 (2005).
54. Delgado MCR, Hernandez V, Navarrete JTL, Tanaka S and Yamashita Y, J Phys Chem B 108: 2516-2526 (2004).