H-Bond Isomerization in Crystalline Cellulose IIII: Proton Hopping versus Hydroxyl Flip-Flop

ACS Macro Letters

Volumn 5, Issue 1, 2016, Pages 50-54

  Chen, Pan ^a   Marianski, Mateusz ^b   Baldauf, Carsten ^b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84955496688     PISSN: None     EISSN: 21611653     Source Type: Journal    
DOI: 10.1021/acsmacrolett.5b00837     Document Type: Article

References (40)

1. Himmel, M. E.; Ding, S.-Y.; Johnson, D. K.; Adney, W. S.; Nimlos, M. R.; Brady, J. W.; Foust, T. D. Science 2007, 315, 804-807 10.1126/science.1137016
2. Mascal, M.; Nikitin, E. B. Angew. Chem., Int. Ed. 2008, 47, 7924-7926 10.1002/anie.200801594
3. Bornscheuer, U.; Buchholz, K.; Seibel, J. Angew. Chem., Int. Ed. 2014, 53, 10876-10893 10.1002/anie.201309953
4. Chundawat, S. P. S.; Bellesia, G.; Uppugundla, N.; da Costa Sousa, L.; Gao, D.; Cheh, A. M.; Agarwal, U. P.; Bianchetti, C. M.; Phillips, G. N.; Langan, P.; Balan, V.; Gnanakaran, S.; Dale, B. E. J. Am. Chem. Soc. 2011, 133, 11163-11174 10.1021/ja2011115
5. Nishikawa, S.; Ono, S. Proc. Math. Phys. Soc. Tokyo 1913, 7, 131
6. French, A. D. In Adv. Carbohydr. Chem. Biochem.; Horton, D., Ed.; Academic Press, 2012; Vol. 67; pp 19-93.
7. Chanzy, H. Cellulose 2011, 18, 853-856 10.1007/s10570-011-9547-6
8. Atalla, R. H.; VanderHart, D. L. Science 1984, 223, 283-285 10.1126/science.223.4633.283
9. Langan, P.; Nishiyama, Y.; Chanzy, H. J. Am. Chem. Soc. 1999, 121, 9940-9946 10.1021/ja9916254
10. Nishiyama, Y.; Langan, P.; Chanzy, H. J. Am. Chem. Soc. 2002, 124, 9074-9082 10.1021/ja0257319
11. Nishiyama, Y.; Sugiyama, J.; Chanzy, H.; Langan, P. J. Am. Chem. Soc. 2003, 125, 14300-14306 10.1021/ja037055w
12. Wada, M.; Chanzy, H.; Nishiyama, Y.; Langan, P. Macromolecules 2004, 37, 8548-8555 10.1021/ma0485585
13. Langan, P.; Nishiyama, Y.; Chanzy, H. Biomacromolecules 2001, 2, 410-416 10.1021/bm005612q
14. Nishiyama, Y.; Johnson, G. P.; French, A. D.; Forsyth, V. T.; Langan, P. Biomacromolecules 2008, 9, 3133-3140 10.1021/bm800726v
15. Parthasarathi, R.; Bellesia, G.; Chundawat, S. P. S.; Dale, B. E.; Langan, P.; Gnanakaran, S. J. Phys. Chem. A 2011, 115, 14191-14202 10.1021/jp203620x
16. Chen, P.; Ogawa, Y.; Nishiyama, Y.; BergenstrÅhle-Wohlert, M.; Mazeau, K. Cellulose 2015, 22, 1485-1493 10.1007/s10570-015-0589-z
17. Wada, M.; Chanzy, H.; Nishiyama, Y.; Langan, P. Macromolecules 2004, 37, 8548-8555 10.1021/ma0485585
18. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
19. Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 73005 10.1103/PhysRevLett.102.073005
20. Blum, V.; Gehrke, R.; Hanke, F.; Havu, P.; Ren, X.; Reuter, K.; Scheffler, M. Comput. Phys. Commun. 2009, 180, 2175-2196 10.1016/j.cpc.2009.06.022
21. Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982-9985 10.1063/1.472933
22. Ambrosetti, A.; Reilly, A. M.; DiStasio, R. A.; Tkatchenko, A. J. Chem. Phys. 2014, 140, 18A508 10.1063/1.4865104
23. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100 10.1103/PhysRevA.38.3098
24. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789 10.1103/PhysRevB.37.785
25. Zhang, Y.; Yang, W. Phys. Rev. Lett. 1998, 80, 890-890 10.1103/PhysRevLett.80.890
26. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207-8215 10.1063/1.1564060
27. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377 10.1063/1.464304
28. Togo, A.; Tanaka, I. Scr. Mater. 2015, 108, 1-5 10.1016/j.scriptamat.2015.07.021
29. Koehler, J. E. H.; Saenger, W.; Van Gunsteren, W. F. Eur. Biophys. J. 1988, 16, 153-168 10.1007/BF00261901
30. Saenger, W.; Betzel, C.; Hingerty, B.; Brown, G. M. Nature 1982, 296, 581-583 10.1038/296581a0
31. E, W.; Ren, W.; Vanden-Eijnden, E. J. Chem. Phys. 2007, 126, 164103 10.1063/1.2720838
32. Yao, Y.; Ghiringhelli, L. personal communication, manuscript in preparation.
33. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Science 2008, 321, 792-4 10.1126/science.1158722
34. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Chem. Rev. 2012, 112, 289-320 10.1021/cr200107z
35. Peverati, R.; Truhlar, D. G. Philos. Trans. R. Soc., A 2014, 372, 20120476 10.1098/rsta.2012.0476
36. Mangiatordi, G. F.; Bremond, E.; Adamo, C. J. Chem. Theory Comput. 2012, 8, 3082-3088 10.1021/ct300338y
37. Reilly, A. M.; Tkatchenko, A. Phys. Rev. Lett. 2014, 113, 1-5 10.1103/PhysRevLett.113.055701
38. Rossi, M.; Fang, W.; Michaelides, A. J. Phys. Chem. Lett. 2015, 6, 4233-4238 10.1021/acs.jpclett.5b01899
39. Wada, M.; Nishiyama, Y.; Langan, P. Macromolecules 2006, 39, 2947-2952 10.1021/ma060228s
40. Reilly, A. M.; Tkatchenko, A. J. Phys. Chem. Lett. 2013, 4, 1028-1033 10.1021/jz400226x