Linear conformation of poly(styrene-alt-maleic anhydride) capable of self-assembly: A result of chain stiffening by internal hydrogen bonds

Journal of Physical Chemistry B

Volumn 109, Issue 15, 2005, Pages 7022-7032

  Malardier Jugroot, C ^a   Van De Ven, T G M ^a   Whitehead, M A ^a  

^a MCGILL UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; ASSOCIATION REACTIONS; CONFORMATIONS; HYDROGEN BONDS; LIGHT SCATTERING; PH EFFECTS; POLYSTYRENES; STIFFNESS;

INTERNAL HYDROGEN BONDS; LINEAR CONFORMATION; POLY(STYRENE MALEIC ANHYDRIDE) (SMA); POLYMER CHAIN;

SELF ASSEMBLY;

ACID ANHYDRIDE; MALEIC ACID DERIVATIVE; POLY(STYRENE ALT MALEIC ANHYDRIDE); POLY(STYRENE-ALT-MALEIC ANHYDRIDE); POLYMER; POLYSTYRENE DERIVATIVE; WATER;

AIR; ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; HYDROGEN BOND; LIGHT; METHODOLOGY; PH; PHYSICAL CHEMISTRY; RADIATION SCATTERING;

AIR; ANHYDRIDES; BINDING SITES; CHEMISTRY, PHYSICAL; DIMERIZATION; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; LIGHT; MALEATES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; POLYMERS; POLYSTYRENES; SCATTERING, RADIATION; WATER;

EID: 18144410585     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0450944     Document Type: Article

References (29)

1. Calleja, F.; Roslaniec, Z. Block Copolymers; Dekker: New York, 2000.
2. Zhang, J.; Wang, Z-L.; Liu, J.; Chen, S.; Liu, G-Y. Self-Assembled Nanostructures; Kluwer Academic/Plenum Publishers: New York, 2003.
3. Garnier, G.; Duskova-Smrckova, M.; Vyhnalkova, R.; van de Ven, T. G. M.; Revol, J.-F. Association in Solution and Adsorption at an Air-Water Interface of Alternating Copolymers of Maleic Anhydride and Styrene. Langmuir 2000, 16 (8), 3757.
4. Welsh, W. Computational Modeling of Polymers; Dekker: New York, 1992.
5. Villamagna, F.; Whitehead, M. A. Comparison of complete conformational searching and the energy-optimized tree branch method in molecular mechanics calculations. J. Chem. Soc., Faraday Trans. 1994, 90 (1), 47-54.
6. Malardier-Jugroot, C.; Spivey, A. C.; Whitehead, M. A. Study of the influence of the non-pyridyl nitrogen hybridization on the stability of axially chiral analogues of 4-(dimethylamino)pyridine (DMAP). J. Mol. Struct. (THEOCHEM) 2003, 623, 263.
7. Siener, T.; Holzgrabe, U.; Drosihn, S.; Brandt, W. Conformational and configurational behaviour of k-agonistic 3.7-diazabicyclo[3.3.1]nonan-9-ones- synthesis, nuclear magnetic resonance studies and semiempirical PM3 calculations, J. Chem. Soc., Perkin Trans. 1999, 2, 1827.
8. Kleinpeter, E.; Heydenreich, M.; Woller, J.; Wolf, G.; Koch, A.; Kempter, G.; Pihlaja, K. Configuration and stereodynamics of exolendo-isomeric push-pull alkenes of pentadiene structure. J. Chem. Soc., Perkin Trans. 1998, 2, 1877.
9. Montgomery, C.; Shorrock, C. Molecular modeling studies of the intramolecular twist mechanism of racemization for tris chelate complexes. Inorg. Chim. Acta 2002, 328, 259.
10. YU, C.-H.; NORMAN, M.; SCHAFER, L.; RAMEK, M.; PEETERS, A.; VAN ALSENOY, C. AB INTTIO CONFORMATIONAL ANALYSIS OF N-formyl 1-alanine amide including electron correlation. J. Mol Struct. (THEOCHEM) 2001, 567-568, 361.
11. Benassi, R.; Taddei, F. Conformational properties of peroxyacids, peroxyesters and of structurally related radicals: a theoretical ab initio MO approach. J. Mol. Struct. (THEOCHEM) 1994, 303, 83.
12. Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods I-Method. J. Comput. Chem. 1989, 10 (2), 209.
13. Stewart, J. J. P. Optimization of Parameters for Semiempirical Methods II-Applications. J. Comput. Chem. 1989, 10 (2), 221.
14. Brothers, E.; Merz, K. Sodium Parameters for AM1 and PM3 Optimized Using a Modified Genetic Algorithm. J. Phys. Chem. B 2002, 106, 2779.
15. Frisch M. J.; et al. Gaussian 98W (Revision A.5); Gaussian, Inc.: Pittsburgh, 1998.
16. HyperChem release 5.11, for Windows molecular modelling system, Hypercube Inc., Ont., Canada, 1999.
17. Malardier-Jugroot, C.; van de Ven, T. G. M.; Whitehead, M. A. Study of the water conformation around hydrophilic and Hydrophobic parts of styrene-maleic anhydride. J. Mol. Struct. (THEOCHEM) 2004, 679, 171.
18. Gaudreault, R. Mechanism of flocculation with poly(ethylene oxide) and novel cofactors: theory and experiment. Ph.D. Thesis, Department of Chemistry, McGill, Montreal, Canada, 2004.
19. Alkorta, I.; Elguero, J. Aromatic Systems as Charge Insulators: Their Simultaneous Interaction with Anions and Cations. J. Phys. Chem. A 2003, 107, 9428.
20. Ma, J.; Dougherty, D. The Cation-π interaction. Chem. Rev. 1997, 97, 1303.
21. Wintjens, R.; Lievin, J.; Rooman, M.; Buisine, E. Contribution of Cation-π Interactions to the Stability of Protein-DNA Complexes. J. Mol. Biol. 2000, 302, 393.
22. Kumpf, R.; Dougherty, D. A Mechanism for Ion Selectivity in Potassium Channels: Computational Studies of Cation-π Interactions. Science 1993, 261, 1708.
23. Mecozzi, S.; West, A.; Dougherty, D. Cation-π Interactions in Simple Aromatics: Electrostatics Provide a Predictive Tool. J. Am. Chem. Soc. 1996, 118, 2307.
24. Barak, D.; Ordentlich, A.; Segall, Y.; Velan, B.; Benschop, H.; De long. L.; Shafferman, A. Carbocation-Mediated Processes in Biocatalysts. Contribution of Aromatic Moieties. J. Am. Chem. Soc. 1997, 119, 3157.
25. Jorgensen, W.; Severance, D. Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene. J. Am. Chem. Soc. 1990, 112, 4768.
26. Malardier-Jugroot, C. Novel self-assembly of an alternating copolymer into nanotubes: theoretical investigation and experimental characterization. Ph.D. Thesis, Department of Chemistry, McGill, Montreal, Canada, 2004.
27. Gelin, B. Molecular Modeling of Polymer Structures and Properties; Hanser-Garner: Cincinnati, 1994.
28. Malardier-Jugroot, C.; van de Ven, T. G. M.; Whitehead, M. A. Novel self-assembly of an amphiphilic copolymer into nanotubes: theoretical characterisation using molecular orbital theory. Nanotechnology, to be submitted.
29. Malardier-Jugroot, C.; van de Ven, T. G. M.; Whitehead, M. A. Characterization of a novel self-association of an alternating copolymer into nanotubes in solution. Mol. Simul. 2005, 31, 2-3, 173-178.