An Atomistic Investigation of Helical Polythiophene

References

• Yang , R. , Yang , X. R. , Evans , D. F. , Hendrickson , W. A. and Baker , J. 1991 . Structural studies of polyethylene oxide complexes using scanning tunnelling microscopy . J. Phys. Chem. , 95 : 3765 – 3767 .
   Google Scholar
• Yang , R. , Yang , X. R. , Evans , D. F. , Hendrickson , W. A. and Baker , J. 1990 . Scanning tunnelling microscopy images of polyethylene oxide polymers: evidence for helical and superhelical structures . J. Phys. Chem. , 94 : 6123 – 6125 .
   Google Scholar
• Caple , G. , Wheeler , B. L. , Swift , R. , Porter , T. L. and Jeffers , S. 1990 . Scanning tunnelling microscopy of polythiophene, poly (3-methyl thiophene) and poly (3-bromothiophene) . J. Phys. Chem. , 94 : 5639 – 5641 .
   Web of Science ®Google Scholar
• Yang , R. , Dalsin , K. M. , Evans , D. F. , Christensen , L. and Hendrickson , W. A. 1989 . Scanning tunnelling microscopic imaging of electropolymerised, doped polypyrrole. Visual evidence of semicrystalline and helical nascent polymer growth . J. Phys. Chem. , 93 : 511 – 512 .
   Web of Science ®Google Scholar
• Yang , R. , Evans , D. F. , Li Christensen and Hendrickson , W. A. 1990 . Scanning tunnelling microscopy evidence of semicrystalline and helical conducting polymer structures . J. Phys. Chem. , 94 : 6117 – 6122 .
   Web of Science ®Google Scholar
• Garnier , F. , Tourillon , G. , Barraud , J. Y. and Dexpert , H. 1985 . First evidence of crystalline structure in conducting polythiophene . J. Mat. Science , 20 : 2687 – 2694 .
   Google Scholar
• Baughman , R. H. , Hsu , S. L. , Anderson , L. R. , Pez , G. P. and Signorelli , A. J. 1978 . The structures of cis-polyacetylene and highly-conducting derivatives . J. Chem. Phys. , 68 : 5405 – 5409 .
   Web of Science ®Google Scholar
• Fincher , C. R. , Chen , C.-E. , Heeger , A. J. , MacDiarmid , A. J. and Hastings , J. B. 1982 . The structural determination of the symmetry-breaking parameter in trans-polyacetylene, (CH) . Phys. Rev. Letts. , 48 : 100 – 104 .
   Web of Science ®Google Scholar
• Chien , J. C. W. , Karasz , F. E. and Shimamura , K. 1982 . An estimate of bond length alternation in trans-polyacetylene . Makromol. Chem. Rapid Commun. , 3 : 655 – 659 .
   Google Scholar
• Stamm , M. and Hocker , J. 1983 . Structural changes in polyparaphenylene by the doping with AsF5 and alkali metals . J. Phys. Coll. C3 (Suppl. 6) , 44 : 667 – 672 .
   Google Scholar
• Tourillon , G. and Garnier , F. 1985 . Morphology and crystallographic structure of polythiophene and derivatives . Mol. Cryst. Liq. Cryst. , 118 : 221 – 226 .
   Web of Science ®Google Scholar
• Corish , J. , Hanratty , V. C. A. , Morton , D. A. , Blake Bénière , F. and Morin , A. 1990 . Atomistic simulation calculations on the structures of conducting polymers, Part 1. Pristine polyacetylene and polyparaphenylene . J. Mol. Struct. (Theochem) , 207 : 41 – 51 .
   Google Scholar
• Corish , J. , Hanratty , V. C. A. , Margrita , J.-P. , Morton , D. A. , Blake Bénière , F. and Morin , A. 1990 . Atomistic simulation calculations on the structures of conducting polymers, Part 2. Doped polyacetylene and polyparaphenylene . J. Mol. Struct. (Theochem) , 207 : 53 – 65 .
   Google Scholar
• Corish , J. , Morton-Blake , D. A. , Veluri , K. and Bénière , F. 1993 . Atomistic simulations of the structures of the pristine and doped lattices of polypyrrole and polythiophene . J. Mol. Struct. (Theochem) , 283 : 121 – 134 .
   Google Scholar
• Tourillon , G. 1986 . “ Polythiophene and its derivatives ” . In Handbook of Conducting Polymers , Edited by: Skotheim , T. A. Vol. 1 , 293 – 350 . Marcel Dekker . references therein
   Google Scholar
• Yamamoto , T. , Sanechika , K. and Yamamoto , A. 1980 . Preparation of thermostable and electrically conducting poly (2, 5 thienylene) . J. Polym. Sci., Polym. Lett. Ed. , 18 : 9 – 12 .
   Web of Science ®Google Scholar
• Holtz , C. Z. , Kovacic , P. and Khouri , I. A. 1983 . Synthesis and properties of polythiophenes . J. Polym. Sci., Polym. Chem. Ed. , 21 : 2617 – 2628 .
   Web of Science ®Google Scholar
• Mo , Z. , Lee , K.-B. , Moon , Y. B. , Kobayashi , M. , Heeger , A. J. and Wudl , F. 1985 . X-ray scattering from polythiophene: crystallinity and crystallographic structure . Macromolecules , 18 : 1972 – 1977 .
   Web of Science ®Google Scholar
• Bruckner , S. and Porzio , W. 1988 . The structure of neutral polythiophene. An application of the Rietveld method . Makromol. Chem. , 189 : 961 – 967 .
   Web of Science ®Google Scholar
• Lopex Navarette , J. T. , Tian , B. and Zerbi , G. 1990 . Chain flexibility in polyheteroaromatic polymers: I, Electronic properties, structure and vibrational structure of oligomers as models of polypyrrole and polythiophene . Synth. Met. , 38 : 299 – 312 .
   Web of Science ®Google Scholar
• Cui , C. X. and Kertesz , M. 1989 . Two helical conformations of polythiophene, polypyrrole and their derivatives . Phys. Rev. B , 40 : 9661 – 9669 .
   PubMed Web of Science ®Google Scholar
• Leslie , M. 1984 . Daresbury Laboratory Report DL/SCI/TMB36T CASCADE Program release MK12 (4-body version), February 1989
   Google Scholar
• Hopfinger , A. J. 1973 . Conformational Properties of Macromolecules , New York : Academic Press .
   Google Scholar
• Williams , D. E. 1967 . Nonbonded potential parameters derived from crystalline hydrocarbons . J. Chem. Phys. , 47 : 4680 – 4684 .
   Web of Science ®Google Scholar
• Scott , R. A. and Scheraga , H. A. 1966 . Conformational analysis of macromolecules. III. Helical structures of polyglycine and poly-1-alanine . J. Chem. Phys. , 45 : 2091 – 2101 .
   Web of Science ®Google Scholar
• Allingtr , N. L. 1977 . Conformational analysis. 130. MM2. A hydrocarbon force field utilising V1 and V2 torsional terms . J. Amer. Chem. Soc. , 99 : 8127 – 8134 .
   Web of Science ®Google Scholar
• Sprague , J. T. , Tai , J. C. , Yuh , Y. and Allinger , N. L. 1987 . The MMP2 calculational method . J. Comp. Chem. , 8 : 581 – 603 .
   Web of Science ®Google Scholar
• Clark , M. R. D. , Cramer , I. II and van Opdenbosch , N. 1989 . Validation of the general purpose Tripos 5.2 force field . J. Comp. Chem. , 10 : 982 – 1012 .
   Web of Science ®Google Scholar
• Mayo , S. L. , Olafson , B. D. and Goddard , W. A. 1990 . DREIDING: A generic force field for molecular simulations . J. Phys. Chem. , 94 : 8897 – 8909 .
   Web of Science ®Google Scholar
• Mintmire , J. W. , White , C. T. and Elert , M. L. 1988 . Conformational and electronic structure of heterocyclic ring chain polymers . Synth. Met. , 25 : 109 – 119 .
   Web of Science ®Google Scholar
• Brédas , J.-L. , Wudl , F. and Heeger , A. J. 1987 . Polarons and bipolarons in doped polythiophene. A theoretical investigation . Solid State Communications , 63 : 577 – 580 .
   Web of Science ®Google Scholar
• Brédas , J.-L. , Chance , R. R. and Silbey , R. 1982 . Comparative study of the doping of conjugated polymers: Polarons in polyacetylene and polyparaphenylene . Phys. Rev. B , 26 : 5843 – 5854 .
   Web of Science ®Google Scholar
• Baughman , R. H. , Brédas , J.-L. , Chance , R. R. , Elsenbaumer , R. L. and Shacklette , L. W. 1982 . Structural basis for semiconducting and metallic polymer/dopant systems . Chem. Rev. , 82 : 209 – 222 .
   Web of Science ®Google Scholar
• Noordik , J. H. , Schreurs , J. , Gould , R. O. , Mooij , J. J. and de Boer , E. 1979 . Molecular and magnetic structure of the paramagnetic ion pair (tetraglyme) potassium biphenyl . J. Phys. Chem. , 82 : 1105 – 1110 . and references therein
   Web of Science ®Google Scholar
• Horowitz , G. , Yassar , A. and von Bardeleben , H. J. 1994 . ESR and optical spectroscopy evidence for a chain-length dependence of the charged states of thiophene oligomers . Synth. Met. , 62 : 245 – 252 .
   Web of Science ®Google Scholar
• Morton-Blake , D. A. and Veluri , K. (unpublished)
   Google Scholar
• Nelson , J. B. and Riley , D. P. 1945 . The thermal expansion of graphite from 15° to 800° . Proc. Phys. Soc. , 57 : 477 – 495 .
   Google Scholar
• Shakked , Z. and Kennard , O. 1983 . Structural Biology , New York : John Wiley and Sons .
   Google Scholar
• Bell , T. W. , Firestone , A. and Ludwig , R. 1989 . Exceptionally stable alkali metal complexes of a torand . J Chem. Soc. Chem. Commun. , : 1902 – 1904 .
   Google Scholar
• Bell , T. W. and Jousselin , H. 1983 . Expanded heterohelicenes: Molecular coils that form chiral complexes . J. Amer. Chem. Soc. , 113 : 6283 – 6284 .
   Google Scholar