Ab initio calculation of the IR spectrum of PTFE: Helical symmetry and defects

Journal of Physical Chemistry B

Volumn 117, Issue 2, 2013, Pages 706-718

  Quarti, Claudio ^a   Milani, Alberto ^a   Castiglioni, Chiara ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; DENSITY FUNCTIONAL THEORY;

AB INITIO CALCULATIONS; AMORPHOUS PHASE; CONFORMATIONAL DISORDERS; CRYSTALLINE TRANSITION; DENSITY FUNCTIONAL THEORY SIMULATIONS; HELICAL STRUCTURES; HELICAL SYMMETRY; IR SPECTRUM; LOW TEMPERATURES; LOWER FREQUENCY COMPONENTS; NORMAL MODES; ONE-DIMENSIONAL CHAINS; POLYMER CHAINS; REAL SAMPLES; ROOM TEMPERATURE; VIBRATIONAL PROPERTIES;

DEFECTS;

EID: 84872534894     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp3102145     Document Type: Article

References (52)

1. Tommasini, M.; Castiglioni, C.; Milani, A.; Zerbi, G.; Radice, S.; Toniolo, P.; Grozzi, C.; Picozzi, R.; Di Meo, A.; Tonelli, C. J. Fluorine Chem. 2006, 127, 320-329
2. Milani, A.; Tommasini, M.; Castiglioni, C.; Zerbi, G.; Radice, S.; Canil, G.; Toniolo, P.; Triulzi, F.; Colaianna, P. Polymer 2008, 49, 1812-1822
3. Milani, A.; Castiglioni, C.; Di Dedda, E.; Radice, S.; Canil, G.; Di Meo, A.; Picozzi, R.; Tonelli, C. Polymer 2010, 51, 2597-2610
4. Clark, E. S. Polymer 1999, 40, 4659-4665
5. Clark, E. S. J. Macromol. Sci., Part B: Phys. 2006, 45, 201-213
6. Tadokoro, H. Structure of Crystalline Polymers; John Wiley and Sons: New York, 1979.
7. Brown, R. G. J. Chem. Phys. 1964, 40, 2900-2908
8. Rigby, H. A.; Bunn, C. W. Nature 1949, 164, 583-583
9. Bunn, C. W.; Howels, E. R. Nature 1954, 174, 549-551
10. Marx, P.; Dole, M. J. Am. Chem. Soc. 1955, 77, 4771-4774
11. Villani, V. Spectrochim. Acta 1990, 162, 189-193
12. Corradini, G.; Guerra, G. Macromolecules 1977, 10, 1410-1413
13. Farmer, B. L.; Eby, R. K. Polymer 1981, 22, 1480-1486
14. Kimmig, M.; Strobl, G.; Stuhn, B. Macromolecules 1994, 27, 2481-2495
15. Liang, C. Y.; Krimm, S. J. Chem. Phys. 1956, 25, 563-571
16. Moynihan, R. E. J. Am. Chem. Soc. 1959, 81, 1045-1050
17. Koenig, J. L.; Boerio, F. J. J. Chem. Phys. 1969, 50, 2823-2829
18. Hannon, M. J.; Koenig, J. L.; Boerio, F. J. J. Chem. Phys. 1969, 50, 2829-2836
19. Koenig, J. L.; Boerio, F. J. J. Chem. Phys. 1970, 52, 4170-4171
20. Boerio, F. J.; Koenig, J. L. J. Chem. Phys. 1970, 52, 4826-4829
21. Boerio, F. J.; Koenig, J. L J. Chem. Phys. 1971, 54, 3667-3677
22. Peacock, C. J.; Hendra, P. J.; Willis, H. A.; Cudby, M. E. A. J. Chem. Soc. A 1970, 2943-2947
23. Piseri, L.; Powell, B. M.; Dolling, G. Bull. Am. Phys. Soc. 1971, 16, 311-?
24. Zerbi, G.; Sacchi, M. Macromolecules 1973, 6, 692-699
25. Masetti, G.; Cabassi, F.; Morelli, G.; Zerbi, G. Macromolecules 1973, 6, 700-707
26. Rae, P. J.; Dattelbaum, D. M. Polymer 2004, 45, 7615-7625
27. De Santis, P.; Giglio, E.; Liquori, A. M.; Ripamonti, A. J. Polym. Sci., Part A 1963, 1, 1383-1404
28. Farmer, B. L.; Eby, R. K. Polymer 1985, 26, 1944-1952
29. Quarti, C.; Milani, A.; Civalleri, B.; Orlando, R.; Castiglioni, C. J. Phys. Chem. B 2011, 116, 8299-8311
30. Javier Torres, F.; Civalleri, B.; Meyer, A.; Musto, P.; Albunia, A. R.; Rizzo, P.; Guerra, G. J. Phys. Chem. B 2009, 113, 5059-5071
31. Javier Torres, F.; Civalleri, B.; Pisani, C.; Musto, P.; Albunia, A. R.; Guerra, G. J. Phys. Chem. B 2007, 111, 6327-6335
32. Albunia, A. R.; Rizzo, P.; Guerra, G.; Javier Torres, F.; Civalleri, B.; Zicovich-Wilson, C. M. Macromolecules 2007, 40, 3895-3897
33. Ferrari, A. M.; Civalleri, B.; Dovesi, R. J. Comput. Chem. 2010, 31, 1777-1784
34. Zerbi, G.; Magni, R.; Gussoni, M.; Holland-Moritz, K.; Bigotto, A. B.; Dirlikov, S. J. Chem. Phys. 1981, 75, 3175-3194
35. Zerbi, G.; Minoni, G.; Tulloch, M. P. J. Chem. Phys. 1983, 78, 5853-5862
36. Piazza, R.; Zerbi, G. Polymer 1982, 23, 1921-1928
37. Zerbi, G. Vibrational spectroscopy of very large molecules. In Advances in Infrared and Raman spectroscopy; Clark, R. J. H., Hester, R. E., Eds.; Heyden: New York, 1984; Vol. 11, p 301.
38. Modern Polymer Spectroscopy; Zerbi, G., Ed.; Wiley-VCH: Weinheim, Germany, 1999.
39. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571-273
40. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
41. Becke, A. D. J. Chem. Phys. 1996, 104, 1040-1046
42. Schafer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835
43. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261
44. Grimme, S. J. Comput. Chem. 2004, 25, 1463-1473
45. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1795
46. Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. CrystEngComm 2008, 10, 405-410
47. Smith, G. D.; Jaffe, R. L.; Yoon, D. Y. Macromolecules 1994, 27, 3166-3173
48. Rothlisberger, U.; Laasonen, K.; Klein, M. L.; Sprik, M. J. Chem. Phys. 1996, 104, 3692-3700
49. D'Amore, M.; Auriemma, F.; De Rosa, C.; Barone, V. Macromolecules 2004, 37, 9473-9480
50. D'Amore, M.; Talarico, G.; Barone, V. J. Am. Chem. Soc. 2006, 128, 1099-1108
51. Milani, A.; Zanetti, J.; Castiglioni, C.; Di Dedda, E.; Radice, S.; Canil, G.; Tonelli, C. Eur. Polym. J. 2012, 48, 391-403
52. Sprik, M.; Rothlisberger, U.; Klein, M. L. J. Phys. Chem. B 1997, 101, 2745-2749