Modelling polymers with side chains: MEH-PPV and P3HT

Molecular Simulation

Volumn 39, Issue 4, 2013, Pages 309-321

  Batagin Neto, A ^a   Oliveira, E F ^a   Graeff, C F O ^a   Lavarda, F C ^a  

^a SÃO PAULO STATE UNIVERSITY UNESP   (Brazil)

Author keywords

Electronic structure calculation; MEH PPV; Modelling branched polymers; P3HT

Indexed keywords

BRANCHED POLYMER; EFFECTIVE CONJUGATION LENGTH; ELECTRONIC STRUCTURE CALCULATIONS; MEH-PPV; OPTICAL CHARACTERISTICS; P3HT; QUANTUM MECHANICAL METHOD; STRUCTURE OPTIMISATION;

CONFORMATIONS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; OPTICAL PROPERTIES; QUANTUM THEORY; STRUCTURAL OPTIMIZATION;

POLYMERS;

EID: 84875871928     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.724174     Document Type: Article

References (38)

1. S. Günes, H. Neugebauer, and N.S. Sariciftci, Conjugated polymerbased organic solar cells, Chem. Rev. 107 (2007), pp. 1324-1338.
2. E. Bundgaard and F.C. Krebs, Low band gap polymers for organic photovoltaics, Sol. Energy Mater. Sol. Cells. 91 (2007), pp. 954-985. (Pubitemid 46635041)
3. S. Richter, M. Ploetner, W.-J. Fischer, M. Schneider, P.-T. Nguyen, W. Plieth, N. Kiriy, and H.-J.P. Adler, Development of organic thin film transistors based on flexible substrates, Thin Solid Films 477 (2005), pp. 140-147. (Pubitemid 40302783)
4. B.A. Wolf, Solubility of polymers, Pure Appl. Chem. 57 (1985), pp. 323-336.
5. B. Milián Medina, A. Van Vooren, P. Brocorens, J. Gierschner, M. Shkunov, M. Heeney, I. McCulloch, R. Lazzaroni, and J. Cornil, Electronic structure and charge-transport properties of polythiophene chains containing thienothiophene units: A joint experimental and theoretical study, Chem. Mater. 19 (2007), pp. 4949-4956. (Pubitemid 47582997)
6. L.-O. Pålsson, C. Wang, D.L. Russell, A.P. Monkman, M.R. Bryce, G. Rumbles, and I.D.W. Samuel, Photophysics of a fluorene copolymer in solution and films, Chem. Phys. 279 (2002), pp. 229-237.
7. S.A. Adcock and J.A. McCammon, Molecular dynamics: Survey of methods for simulating the activity of proteins, Chem. Rev. 106 (2006), pp. 1589-1615. (Pubitemid 43792773)
8. A. Pérez, F.J. Luque, and M. Orozco, Frontiers in molecular dynamics simulations of DNA, Acc. Chem. Res. 45 (2012), pp. 196-205.
9. S. Shenoy, W. Bates, H. Frisch, and G. Wnek, Role of chain entanglements on fiber formation during electrospinning of polymer solutions: Good solvent, non-specific polymer-polymer interaction limit, Polymer 46 (2005), pp. 3372-3384. (Pubitemid 40466074)
10. G.M. Foo and R.B. Pandey, Conformation of interacting polymer chains: Effects of temperature, bias, polymer concentration, and porosity, Phys. Rev. E. 55 (1997), pp. 4433-4441. (Pubitemid 127612794)
11. A. Hocquet and M. Langgard, An evaluation of the MM+ force field, J. Mol. Model. 4 (1998), pp. 94-112. (Pubitemid 128664724)
12. J.J.P. Stewart, Optimization of parameters for semiempirical methods I. Method, J. Comput. Chem. 10 (1989), pp. 209-220.
13. J.J.P. Stewart, Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements, J. Mol. Model. 13 (2007), pp. 1173-1213. (Pubitemid 47629446)
14. J.J.P. Stewart, MOPAC Molecular orbital package, Stewart Computational Chemistry, 2009; Available at http://www.openmo pac.net/MOPAC2009.html (2009).
15. J.J.P. Stewart, MOPAC: A semiempirical molecular orbital program, J. Comput.-Aided Mol. Des. 4 (1990), pp. 1-103.
16. A. Schäfer, A. Klamt, D. Sattel, J.C.W. Lohrenz, and F. Eckert, COSMO implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems, Phys. Chem. Chem. Phys. 2 (2000), pp. 2187-2193.
17. N. Kurita and H. Sekino, Ab initio and DFT studies for accurate description of van der Waals interaction between He atoms, Chem. Phys. Lett. 348 (2001), pp. 139-146. (Pubitemid 33628574)
18. R. Peverati and K.K. Baldridge, Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons, J. Chem. Theory Comput. 4 (2008), pp. 2030-2048.
19. D.S. Galvão, Z.G. Soos, S. Ramasesha, and S. Etemad, A parametric method 3 (PM3) study of trans-stilbene, J. Chem. Phys. 98 (1993), pp. 3016-3021.
20. R. Vendrame, V.R. Coluci, and D.S. Galvão, Comparative parametric method 5 (PM5) study of trans-stilbene, J. Mol. Struct. 686 (2004), pp. 103-108.
21. A. Camilo, R.P.B. dos Santos, V.R. Coluci, and D.S. Galvão, Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene, Mol. Simul. 38 (2011), pp. 1-7.
22. R.C. Hiorns, E. Cloutet, E. Ibarboure, L. Vignau, N. Lemaitre, S. Guillerez, C. Absalon, and H. Cramail, Main-chain fullerene polymers for photovoltaic devices, Macromolecules 42 (2009), pp. 3549-3558.
23. R.C. Hiorns, P. Iratçabal, D. Bégué, A. Khoukh, R. De Bettignies, J. Leroy, M. Firon, C. Sentein, H. Martinez, H. Preud'homme, and C. Dagron-Lartigau, Alternatively linking fullerene and conjugated polymers, J. Polym. Sci. Part A: Polym. Chem. 47 (2009), pp. 2304-2317.
24. F. Neese, ORCA: An ab initio, DFT and semiempirical SCF-MO, Available at http://www.thch.uni-bonn.de/tc/orca (2010).
25. F. Neese, The ORCA program system, Wiley Interdiscip. Rev. Comput. Mol. Sci. 2 (2012), pp. 73-78.
26. J. Tomasi, B. Mennucci, and R. Cammi, Quantum mechanical continuum solvation models, Chem. Rev. 105 (2005), pp. 2999-3093. (Pubitemid 41222791)
27. M.A. Watson, D. Rappoport, E.M.Y. Lee, R. Olivares-Amaya, and A. Aspuru-Guzik, Electronic structure calculations in arbitrary electrostatic environments, J. Chem. Phys. 136 (2012), pp. 024101- 1-024101-14.
28. G. Schaftenaar and J.H. Noordik, Molden: A pre- and postprocessing program for molecular and electronic structures, J. Comput.-Aided Mol. Des. 14 (2000), pp. 123-134. (Pubitemid 30110670)
29. A.-R. Allouche, Gabedit-A graphical user interface for computational chemistry softwares, J. Comput. Chem. 32 (2011), pp. 174-182.
30. H. Meier, U. Stalmach, and H. Kolshorn, Effective conjugation length and UV/vis spectra of oligomers, Acta Polym. 48 (1997), pp. 379-384. (Pubitemid 127755140)
31. J. Gierschner, J. Cornil, and H.-J. Egelhaaf, Optical bandgaps of pconjugated organic materials at the polymer limit: Experiment and theory, Adv. Mater. 19 (2007), pp. 173-191. (Pubitemid 46160172)
32. F. Reif, Introduction to statistical methods, in Fundamentals of Statistical and Thermal Physics, 2nd ed., Boston, McGraw-Hill, 1965, pp. 1-37.
33. B.J. Schwartz, Conjugated polymers as molecular materials: How chain conformation and film morphology influence energy transfer and interchain interactions, Annu. Rev. Phys. Chem. 54 (2003), pp. 141-172.
34. L.E. Friedrich and J.E. Eilers, Progress toward calculation of the hues of azomethine dyes, J. Imaging Sci. Technol. 38 (1994), pp. 24-27.
35. A.K. Baveja and V.K. Gupta, Spectrophotometric determination of vanadium in complex materials using N-m-TMBHA and Thiocyanate, Int. J. Environ. Anal. Chem. 17 (1984), pp. 299-306. (Pubitemid 14081663)
36. M.A. de Oliveira, W.B. Almeida, and H.F. dos Santos, Structure and electronic properties of alkylthiophenes coupled by Head-to-Tail and Head-to-Head regioselectivity, J. Braz. Chem. Soc. 15 (2004), pp. 832-838.
37. L. Huo, Y. Zhou, and Y. Li, Alkylthio-substituted polythiophene: Absorption and photovoltaic properties, Macromol. Rapid Commun. 30 (2009), pp. 925-931.
38. H. Nakanishi, N. Sumi, Y. Aso, and T. Otsubo, Synthesis and properties of the longest Oligothiophenes: The Icosamer and Heptacosamer, J. Org. Chem. 63 (1998), pp. 8632-8633. (Pubitemid 28557507)