Crystal structure and vibrational spectra of poly(trimethylene terephthalate) from periodic density functional theory calculations

Journal of Physical Chemistry B

Volumn 118, Issue 7, 2014, Pages 1954-1961

  Galimberti, Daria ^a   Milani, Alberto ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84894539858     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp411560r     Document Type: Article

References (35)

1. Yokouchi, M.; Sakakibara, Y.; Chatani, Y.; Tadokoro, H.; Tanaka, T.; Yoda, K. Structures of Two Crystalline Forms of Poly(butylene terephthalate) and Reversible Transition between Them by Mechanical Deformation Macromolecules 1976, 9, 266-273
2. Dobrovolny-Marand, E.; Hsu, S.; Shih, C. Spectroscopic Characterization of the α ⇌ β Crystalline Phase Transition in Poly(butylene terephthalate) and Its Copolymers with Poly(tetramethylene oxide) Macromolecules 1987, 20, 1022-1029
3. Stambaugh, B.; Koenig, J. L.; Lando, J. B. X-ray Investigation of the Structure of Poly(tetramethylene terephthalate) J. Polym. Sci., Polym. Phys. Ed. 1979, 17, 1053-1062
4. Hall, I. H.; Pass, M. G. Chain Conformation of Poly(tetramethylene terephthalate) and Its Change with Strain Polymer 1976, 17, 807-816
5. Desborough, I. J.; Hall, I. H. A Comparison of Published Crystalline Structures of Poly(tetramethylene terephthalate) Polymer 1977, 18, 825-830
6. Nitzsche, S. A.; Wang, Y. K.; Hsu, S. L. Application of the Molecular Simulation Technique for Clarification of the α ↠β Phase Transformation in Poly(butylene terephthalate) Macromolecules 1992, 25, 2397-2400
7. Torres, F. J.; Civalleri, B.; Meyer, A.; Musto, P.; Albunia, A. R.; Rizzo, P.; Guerra, G. Normal Vibrational Analysis of the Syndiotactic Polystyrene S(2/1)2 Helix J. Phys. Chem. B 2009, 113, 5059-5071
8. Torres, F. J.; Civalleri, B.; Pisani, C.; Musto, P.; Albunia, A. R.; Guerra, G. Normal Vibrational Analysis of a Trans-planar Syndiotactic Polystyrene Chain J. Phys. Chem. B 2007, 111, 6327-6335
9. Albunia, A. R.; Rizzo, P.; Guerra, G.; Torres, F. J.; Civalleri, B.; Zicovich-Wilson, C. M. Uniplanar Orientations as a Tool to Assign Vibrational Modes of Polymer Chain Macromolecules 2007, 40, 3895-3897
10. Ferrari, A. M.; Civalleri, B.; Dovesi, R. Ab Initio Periodic Study of the Conformational Behavior of Glycine Helical Homopeptides J. Comput. Chem. 2010, 31, 1777-1784
11. Quarti, C.; Milani, A.; Civalleri, B.; Orlando, R.; Castiglioni, C. Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs J. Phys. Chem. B 2012, 116, 8299-8311
12. Galimberti, D.; Quarti, C.; Milani, A.; Brambilla, L.; Civalleri, B.; Castiglioni, C. IR Spectroscopy of Crystalline Polymers from ab Initio Calculations: Nylon 6,6 Vib. Spectrosc. 2013, 66, 83-92
13. Quarti, C.; Milani, A.; Castiglioni, C. Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects J. Phys. Chem. B 2013, 117, 706-718
14. Grimme, S. Accurate Description of van Der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
15. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
16. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. CRYSTAL: A Computational Tool for the ab Initio Study of the Electronic Properties of Crystals Z. Kristallogr. 2005, 220, 571-573
17. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; CRYSTAL09 User's Manual; University of Torino: Torino, Italy, 2009.
18. Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. B3LYP Augmented with an Empirical Dispersion Term (B3LYP-D) as Applied to Molecular Crystals CrystEngComm 2008, 10, 405-410
19. Bulkin, B.; Lewin, M.; Kim, J. Crystallization Kinetics of Poly(propylene terephthalate) Studied by Rapid-Scanning Raman Spectroscopy and FT-IR Spectroscopy Macromolecules 1987, 20, 830-835
20. Kim, K. J.; Bae, J. H.; Kim, Y. H. Infrared Spectroscopic Analysis of Poly(trimethylene terephthalate) Polymer 2001, 42, 1023-1033
21. Chuah, H. H. Orientation and Structure Development in Poly(trimethylene terephthalate) Tensile Drawing Macromolecules 2001, 34, 6985-6993
22. Yamen, M.; Ozkaya, S.; Vasanthan, N. Structural and Conformational Changes During Thermally-induced Crystallization of Poly(trimethylene terephthalate) by Infrared Spectroscopy J. Polym. Sci., Part B: Polym. Phys. 2008, 46, 1497-1504
23. Ward, I. M.; Wilding, M. A. Infra-red and Raman Spectra of Poly(m-methylene terephthalate) Polymers Polymer 1977, 18, 327-335
24. Lee, H. S.; Park, S. C.; Kim, Y. H. Structural Changes of Poly(trimethylene terephthalate) Film Upon Uniaxial and Biaxial Drawing Macromolecules 2000, 33, 7994-8001
25. Vasanthan, N.; Yaman, M. Crystallization Studies of Poly(trimethylene terephthalate) Using Thermal Analysis and Far-Infrared Spectroscopy J. Polym. Sci., Part B: Polym. Phys. 2007, 45, 1675-1682
26. Vasanthan, N.; Ozkaya, S.; Yaman, M. Morphological and Conformational Changes of Poly(trimethylene terephthalate) during Isothermal Melt Crystallization J. Phys. Chem. B 2010, 114, 13069-13075
27. Becke, A. Density-Functional Thermochemistry. 3. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
28. Lee, C.; Yang, W.; Parr, R. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density Phys. Rev. B 1988, 37, 785-789
29. Peintinger, M. F.; Oliveira, D. V.; Bredow, T. Consistent Gaussian Basis Sets of Triple-Zeta Valence with Polarization Quality for Solid-State Calculations J. Comput. Chem. 2013, 34, 451-459
30. Bondi, A. Van Der Waals Volumes and Radii J. Phys. Chem. 1964, 68, 441-451
31. Rowland, R. S.; Taylor, R. Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van Der Waals Radii J. Phys. Chem. 1996, 100, 7384-7391
32. Poulin-Dandurand, S.; Pérez, S.; Revol, J.-F.; Brisse, F. The Crystal Structure of Poly(trimethylene terephthalate) by X-ray and Electron Diffraction Polymer 1979, 20, 419-426
33. Desborough, I. J.; Hall, I. H.; Neisser, J. Z. The Structure of Poly(trimethylene terephthalate) Polymer 1979, 20, 545-552
34. Painter, P. C.; Coleman, M. M.; Koenig, J. L. The Theory of Vibrational Spectroscopy and Its Application to Polymeric Materials; John Wiley and Sons: New York, Chichester, Brisbane, Toronto, Singapore, 1982.
35. Zbinden, R. Infrared Spectroscopy of High Polymers; Academic Press: New York, 1964.