Environmental effects on the lignin model monomer, vanillyl alcohol, studied by raman spectroscopy

Journal of Physical Chemistry B

Volumn 115, Issue 39, 2011, Pages 11470-11480

  Larsen, Kiki L ^a   Barsberg, Søren ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CELLULOSE; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MONOMERS; PHENOLS; RAMAN SCATTERING; RAMAN SPECTROSCOPY; STRUCTURAL ANALYSIS;

DIFFERENT SOLVENTS; ELECTRONIC STRUCTURE THEORY; FURTHER DEVELOPMENT; HYDROGEN BOND DONORS; LIGNIN MODELS; PLANT MATERIAL; POLARIZABLE CONTINUUM MODEL; PREDICTION ACCURACY; RAMAN BANDS; RING DEFORMATION; SUBSTITUTIONAL EFFECTS;

LIGNIN;

EID: 80053408829     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp203910h     Document Type: Article

References (60)

1. Sjöström, E. Wood Chemistry-Fundamentals and Applications; 2 nd ed.; Academic Press, Inc.: San Diego, CA, 1993.
2. Whetten, R. W.; MacKay, J. J.; Sederoff, R. R. Annu. Rev. Plant Physiol. Plant Mol. Biol. 1998, 49, 585-609
3. Karkonen, A.; Koutaniemi, S. J. Integr. Plant Biol. 2010, 52 (2) 176-185
4. Agarwal, U. P.; Atalla, R. H. J. Wood Chem. Technol. 1994, 14 (2) 227-241
5. Atalla, R. H.; Agarwal, U. P. J. Raman Spectrosc. 1986, 17 (2) 229-231
6. Agarwal, U. P.; Ralph, S. A. Appl. Spectrosc. 1997, 51 (11) 1648-1655
7. Agarwal, U. P.; Landucci, L. L. J. Pulp Pap. Sci. 2004, 30 (10) 269-274
8. Kihara, M.; Takayama, M.; Wariishi, H.; Tanaka, H. Spectrochim. Acta A 2002, 58 (10) 2213-2221
9. Stewart, D.; Yahiaoui, N.; McDougall, G. J.; Myton, K.; Marque, C.; Boudet, A. M.; Haigh, J. Planta 1997, 201 (3) 311-318
10. Barsberg, S.; Matousek, P.; Towrie, M.; Jorgensen, H.; Felby, C. Biophys. J. 2006, 90 (8) 2978-2986
11. Saariaho, A. M.; Jaaskelainen, A. S.; Nuopponen, M.; Vuorinen, T. Appl. Spectrosc. 2003, 57 (1) 58-66
12. Saariaho, A. M.; Argyropoulos, D. S.; Jaaskelainen, A. S.; Vuorinen, T. Vib. Spectrosc. 2005, 37 (1) 111-121
13. Halttunen, M.; Vyorykka, J.; Hortling, B.; Tamminen, T.; Batchelder, D.; Zimmermann, A.; Vuorinen, T. Holzforschung 2001, 55 (6) 631-638
14. Barsberg, S.; Matousek, P.; Towrie, M. S. Macromol. Biosci. 2005, 5 (8) 743-752
15. Jaaskelainen, A. S.; Saariaho, A. M.; Vyorykka, J.; Vuorinen, T.; Matousek, P.; Parker, A. W. Holzforschung 2006, 60 (3) 231-238
16. Larsen, K. L.; Barsberg, S.; Ronayne, K. L.; Parker, A. W.; Mateusek, P.; Towrie, M. Annual Report 2004-2005; Council for the Central Laboratory of the Research Councils: Chilton DIDCOT, 05.
17. Vikkula, A.; Vuorinen, T. J. Wood Sci. 2007, 53 (3) 229-233
18. Agarwal, U. P.; Reiner, R. S. J. Raman Spectrosc. 2009, 40 (11) 1527-1534
19. Busch, S.; Schmitt, K.; Erhardt, C.; Speck, T. A J. Raman Spectrosc. 2010, 41 (5) 490-497
20. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136 (3B) B864-&
21. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 137 (6A) 1697-&
22. Becke, A. D. J. Chem. Phys. 1993, 98 (2) 1372-1377
23. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37 (2) 785-789
24. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98 (45) 11623-11627
25. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58 (8) 1200-1211
26. Gaussian 03, revision D.01; Gaussian, Inc: Wallingford, CT, 2004.
27. Jalkanen, K. J.; Nieminen, R. M.; Frimand, K.; Bohr, J.; Bohr, H.; Wade, R. C.; Tajkhorshid, E.; Suhai, S. Chem. Phys. 2001, 265 (2) 125-151
28. Jalkanen, K. J.; Suhai, S. Chem. Phys. 1996, 208 (1) 81-116
29. Jalkanen, K. J.; Degtyarenko, I. M.; Nieminen, R. M.; Cao, X.; Nafie, L. A.; Zhu, F.; Barron, L. D. Theor. Chem. Acc. 2008, 119 (1-3) 191-210
30. Frimand, K.; Bohr, H.; Jalkanen, K. J.; Suhai, S. Chem. Phys. 2000, 255 (2-3) 165-194
31. Tajkhorshid, E.; Jalkanen, K. J.; Suhai, S. J. Phys. Chem. B 1998, 102 (30) 5899-5913
32. Deng, Z.; Polavarapu, P. L.; Ford, S. J.; Hecht, L.; Barron, L. D.; Ewig, C. S.; Jalkanen, K. J. Phys. Chem. 1996, 100 (6) 2025-2034
33. J. Koury; Guide for Raman Shift Standards for Spectrometer Calibration in Annual Book ASTM Standards; ASTM: West Conshohocken, PA, 1996; Vol. 0306.
34. Mann, C. K.; Vickers, T. J. The Quest for Accuracy in Raman Spectra. In Handbook of Raman Spectroscopy, Lewis, I. R.; Edwards, H. G. M., Eds.; Marcell Dekker, Inc: New York, 2001; pp 251-274.
35. Larsen, K. L.; Barsberg, S. J. Phys. Chem. B 2010, 114 (23) 8009-8021
36. Agache, C.; Popa, V. I. Monatsh. Chem. 2006, 137 (1) 55-68
37. Andrade, S. G.; Goncalves, L. C. S.; Jorge, F. E. J. Mol. Struct.-Theochem. 2008, 864 (1-3) 20-25
38. Avci, D.; Atalay, Y. Int. J. Quantum Chem. 2009, 109 (2) 328-341
39. Finley, J. W.; Stephens, P. J. J. Mol. Struct.-Theochem. 1995, 357 (3) 225-235
40. Merrick, J. P.; Moran, D.; Radom, L. J. Phys. Chem. A 2007, 111 (45) 11683-11700
41. Pople, J. A.; Schlegel, H. B.; Krishnan, R.; Defrees, D. J.; Binkley, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J. Int. J. Quantum Chem. 1981, 269-278
42. Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Israel J. Chem. 1993, 33 (3) 345-350
43. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99 (10) 3093-3100
44. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100 (41) 16502-16513
45. Sett, P.; Chattopadhyay, S.; Mallick, P. K. Vib. Spectrosc. 2009, 49 (1) 84-95
46. Bouteiller, Y.; Gillet, J. C.; Gregoire, G.; Schermann, J. P. J. Phys. Chem. A 2008, 112 (46) 11656-11660
47. Maes, G.; Smets, J.; Adamowicz, L.; McCarthy, W.; VanBael, M. K.; Houben, L.; Schoone, K. J. Mol. Struct. 1997, 410, 315-322
48. Palafox, M. A.; Rastogi, V. K.; Tanwar, R. P.; Mittal, L. Spectrochim. Acta A 2003, 59 (11) 2473-2486
49. Palafox, M. A.; Tardajos, G.; Guerrero-Martinez, A.; Rastogi, V. K.; Mishra, D.; Ojha, S. P.; Kiefer, W. Chem. Phys. 2007, 340 (1-3) 17-31
50. Borowski, P.; Fernandez-Gomez, M.; Fernandez-Liencres, M. P.; Ruiz, T. P. Chem. Phys. Lett. 2007, 446 (1-3) 191-198
51. Borowski, P.; Pilorz, K.; Pitucha, M. Spectrochim. Acta A 2010, 75 (5) 1470-1475
52. Vyas, N.; Ojha, A. K. J. Mol. Struct.-Theochem 2010, 940 (1-3) 95-102
53. Pliego, J. R. J. Mol. Catal. A: Chem. 2005, 239 (1-2) 228-234
54. Improta, R.; Benzi, C.; Barone, V. J. Am. Chem. Soc. 2001, 123 (50) 12568-12577
55. Barsberg, S. Int. J. Quantum Chem. 2009, 109 (7) 1531-1546
56. Cappelli, C.; Corni, S.; Cammi, R.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 2000, 113 (24) 11270-11279
57. Cappelli, C.; Silva, C. O.; Tomasi, J. J. Mol. Struct.-Theochem 2001, 544, 191-203
58. Corni, S.; Cappelli, C.; Cammi, R.; Tomasi, J. J. Phys. Chem. A 2001, 105 (36) 8310-8316
59. Corni, S.; Cappelli, C.; Del Zoppo, M.; Tomasi, J. J. Phys. Chem. A 2003, 107 (48) 10261-10271
60. ElAzhary, A. A.; Suter, H. U. J. Phys. Chem. 1996, 100 (37) 15056-15063