Quantum mechanical interpretation of intermolecular vibrational modes of crystalline poly-(R)-3-hydroxybutyrate observed in low-frequency raman and terahertz spectra

Journal of Physical Chemistry B

Volumn 117, Issue 7, 2013, Pages 2180-2187

  Yamamoto, Shigeki ^a   Morisawa, Yusuke ^b   Sato, Harumi ^a   Hoshina, Hiromichi ^c   Ozaki, Yukihiro ^a  

^a KWANSEI GAKUIN UNIVERSITY   (Japan)

^b KINKI UNIVERSITY   (Japan)

^c RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; FREQUENCY BANDS; HYDROGEN BONDS; LIGHT ABSORPTION; POLARIZATION; POLYMERS; QUANTUM THEORY;

CALCULATED SPECTRUM; CRYSTALLINE POWDER; FAR-INFRARED ABSORPTION; HELICAL POLYMERS; INTERMOLECULAR HYDROGEN BONDS; INTERMOLECULAR INTERACTIONS; INTERMOLECULAR VIBRATIONAL MODES; LOW FREQUENCY BAND; LOW-FREQUENCY; LOW-FREQUENCY RAMAN; OUT-OF-PLANE; PARALLEL POLYMERS; POLARIZATION DIRECTION; POLARIZATION STATE; POLARIZED BAND; POLY--3-HYDROXYBUTYRATE; POLYMER CHAINS; QM SIMULATIONS; QUANTUM MECHANICAL; SPECTRAL SHAPES; TERAHERTZ; TERAHERTZ SPECTRA; THZ ABSORPTION SPECTRA; THZ SPECTROSCOPY; THZ SPECTRUM; VIBRATIONAL BANDS; WEAK HYDROGEN BOND;

TERAHERTZ SPECTROSCOPY;

EID: 84874140394     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp309704k     Document Type: Article

References (65)

1. Giraud, G.; Karolin, J.; Wynne, K. Biophys. J. 2003, 85, 1903-1913
2. Colaianni, S. E. M.; Nielsen, O. F. J. Mol. Struct. 1995, 347, 267-284
3. Renugopalakrishnan, V.; Collette, T. W.; Carreira, L. A.; Bhatnagar, R. S. Macromolecules 1985, 18, 1786-1788
4. Genzel, L.; Keilmann, F.; Martin, T. P.; Winterling, G.; Yacoby, Y.; Frohlich, H.; Makinen, M. W. Biopolymers 1976, 15, 219-225
5. Brown, K. G.; Erfurth, S. C.; E.W., S.; Peticolas, W. L. Proc. Natl. Acad. Sci. U.S.A. 1972, 69, 1467-1469
6. Kato, T.; Shirota, H. J. Chem. Phys. 2011, 134, 164504
7. Palombo, F.; Paolantoni, M.; Sassi, P.; Morresi, A.; Giorgini, M. G. Phys. Chem. Chem. Phys. 2011, 13, 16197-16207
8. Kapitán, J.; Dračínský, M.; Kaminský, J.; Benda, L.; Bouř, P. J. Phys. Chem. B 2010, 114, 3574-3582
9. Paolantoni, M.; Sassi, P.; Morresi, A.; Santini, S. J. Chem. Phys. 2007, 127, 024504
10. Eaves, J. D.; Fecko, C. J.; Stevens, A. L.; Peng, P.; Tokmakoff, A. Chem. Phys. Lett. 2003, 376, 20-25
11. Soutzidou, M.; Glezakou, V. A.; Viras, K.; Helliwell, M.; Maters, A. J.; Vincent, M. A. J. Phys. Chem. B 2002, 106, 4405-4411
12. Egashira, K.; Nishi, N. J. Phys. Chem. B 1998, 102, 4054-4057
13. Mizoguchi, K.; Hori, Y.; Tominaga, Y. J. Chem. Phys. 1992, 97, 1961-1968
14. Krimm, S. Fortschr. Hochpolym. Forsch. 1960, 2, 51-172
15. Tasumi, M.; Krimm, S. J. Chem. Phys. 1967, 46, 755
16. Bershtein, V. A.; Ryzhov, V. A. Adv. Polym. Sci. 1994, 114, 43-121
17. Shen, D. Y.; Pollack, S. K.; Hsu, S. L. Macromolecules 1989, 22, 2564-2569
18. Möller, K. D.; Rothschild, W. G. Far-Infrared Spectroscopy; Wiley-Interscience: New York, 1971.
19. Frank, W. F. X.; Fielder, H. Infrared Phys. 1979, 19, 481-489
20. Herrmann, C.; Ruud, K.; Reiher, M. ChemPhysChem 2006, 7, 2189-2196
21. Fuse, N.; Sato, R.; Mizuno, M.; Fukunaga, K.; Itoh, K.; Ohki, Y. Jpn. J. Appl. Phys. 2010, 49, 102402
22. Satkowski, M. M.; Melik, D. H.; Autran, J. P.; Green, P. R.; Nosa, I.; Schechtman, L. A. Physical and Processing Properties of Polyhydroxyalkanoate (PHA) Copolymers; Wiley-VCH: Weinheim, Germany, 2001.
23. Holmes, P. A. Biologically Produced (R)-3-Hydroxyalkanoate Polymers and Copolymers; Elsevier: London, 1988; Vol. 2.
24. Yokouchi, M.; Chatani, Y.; Tadokoro, H.; Teranishi, K.; Tani, H. Polymer 1973, 14, 267-272
25. Iwata, T.; Aoyagi, Y.; Tanaka, T.; Fujita, M.; Takeuchi, A.; Suzuki, Y.; Uesugi, K. Macromolecules 2006, 39, 5789-5795
26. Sato, H.; Ando, Y.; Dybal, J.; Iwata, T.; Noda, I.; Ozaki, Y. Macromolecules 2008, 41, 4305-4312
27. Sato, H.; Mori, K.; Murakami, R.; Ando, Y.; Takahashi, I.; Zhang, J.; Terauchi, H.; Hirose, F.; Senda, K.; Tashiro, K.; Noda, I.; Ozaki, Y. Macromolecules 2006, 39, 1525-1531
28. Sato, H.; Dybal, J.; Murakami, R.; Noda, I.; Ozaki, Y. J. Mol. Struct. 2005, 744-747, 35-46
29. Sato, H.; Nakamura, M.; Padermshoke, A.; Yamaguchi, H.; Terauchi, H.; Ekgasit, S.; Noda, I.; Ozaki, Y. Macromolecules 2004, 37, 3763-3769
30. Sato, H.; Murakami, R.; Padermshoke, A.; Hirose, F.; Senda, K.; Noda, I.; Ozaki, Y. Macromolecules 2004, 37, 7203-7213
31. Matsuura, H.; Yoshida, H.; Hieda, M.; Yamanaka, S.; Harada, T.; Shin-ya, K.; Ohno, K. J. Am. Chem. Soc. 2003, 125, 13910-13911
32. Harada, T.; Yoshida, H.; Ohno, K.; Matsuura, H. Chem. Phys. Lett. 2002, 362, 453-460
33. Woo, S.; Kim, K. J. Phys. Chem. 1996, 100, 17124-17132
34. Sander, W.; Gantenberg, M. Spectrochim. Acta A 2005, 62, 902-909
35. Hoshina, H.; Morisawa, Y.; Sato, H.; Kamiya, A.; Noda, I.; Ozaki, Y.; Otani, C. Appl. Phys. Lett. 2010, 100, 101904
36. Hoshina, H.; Morisawa, Y.; Sato, H.; Minamide, H.; Noda, I.; Ozaki, Y.; Otani, C. Phys. Chem. Chem. Phys. 2011, 13, 9173-9179
37. Wietzke, S.; Jansen, C.; Jung, T.; Reuter, M.; Baudrit, B.; Bastian, M.; Chatterjee, S.; Koch, M. Opt. Express 2009, 17, 19006-19014
38. Kambara, O.; Tamura, A.; Uchino, T.; Yamamoto, K.; Tominaga, K. Biopolymers 2010, 93, 735-739
39. Wietzke, S.; Jansen, C.; Reuter, M.; Jung, T.; Hehl, J.; Kraft, D.; Chatterjee, S.; Greiner, A.; Koch, M. Appl. Phys. Lett. 2010, 97, 022901
40. Bouř, P.; Keiderling, T. A. J. Chem. Phys. 2002, 117, 4126-4132
41. Bouř, P.; Sopková, J.; Bednárová, L.; Maloň, P.; Keiderling, T. A. J. Comput. Chem. 1997, 18, 646-659
42. Yamamoto, S.; Li, X.; Ruud, K.; Bouř, P. J. Chem. Theory Comput. 2012, 8, 977-985
43. Andrushchenko, V.; Bouř, P. Chirality 2010, 22, E96-E114
44. Yamamoto, S.; Kaminský, J.; Bouř, P. Anal. Chem. 2012, 84, 2440-2451
45. Kubelka, J.; Keiderling, T. A. J. Am. Chem. Soc. 2001, 123, 12048-12058
46. Yamamoto, S.; Watarai, H.; Bouř, P. Chem. Phys. Chem. 2011, 12, 1509-1518
47. Hudecová, J.; Kapitán, J.; Baumruk, V.; Hammer, R. P.; Keiderling, T. A.; Bouř, P. J. Phys. Chem. A 2010, 114, 7642-7651
48. Yamamoto, S.; Straka, M.; Watarai, H.; Bouř, P. Phys. Chem. Chem. Phys. 2010, 12, 11021-11032
49. Profant, V.; Baumruk, V.; Li, X.; Šafařík, M.; Bouř, P. J. Phys. Chem. B 2011, 115, 15079-15089
50. Andrushchenko, V.; Bouř, P. J. Phys. Chem. A 2007, 111, 9714-9723
51. Andrushchenko, V.; Wieser, H.; Bouř, P. J. Phys. Chem. B 2002, 106, 12623-12634
52. Andrushchenko, V.; Tsankov, D.; Krasteva, M.; Wieser, H.; Bouř, P. J. Am. Chem. Soc. 2011, 133, 15055-15064
53. Bouř, P. Collect. Czech. Chem. Commun. 2005, 70, 1315-1340
54. Papanek, P.; Fischer, J. E.; Murthy, N. S. Macromolecules 2002, 35, 4175-4182
55. Bouř, P. Academy of Sciences, Prague, Czech Republic, 2002-2006.
56. 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.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian09; Gaussian, Inc.: Wallingford, CT, 2009.
57. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264-6271
58. Rao, L.; Ke, H.; Fu, G.; Xu, X.; Yan, Y. J. Chem. Theor. Comput. 2009, 5, 86-96
59. Bouř, P. Academy of Sciences, Prague, Czech Republic.
60. Abe, H.; Doi, Y.; Aoki, H.; Akehata, T. Biopolymers 1998, 31, 1791-1797
61. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
62. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533-16539
63. Xu, X.; Goddard, W. A. I. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673-2677
64. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
65. Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-57