Solvent-controlled shuttling in a molecular switch

Journal of Physical Chemistry C

Volumn 116, Issue 7, 2012, Pages 4471-4476

  Liu, Peng ^a   Chipot, Christophe ^b,c   Shao, Xueguang ^a   Cai, Wensheng ^a  

^a NANKAI UNIVERSITY   (China)

^b NANCY UNIVERSITÉ   (France)

^c UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL CHAIN; BIPYRIDINIUM; FREE-ENERGY CALCULATIONS; LOW TEMPERATURES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR DYNAMICS TRAJECTORIES; MOLECULAR SHUTTLE; MOLECULAR SWITCHES; POTENTIALS OF MEAN FORCES; ROTAXANES; SITE EXCHANGE; STRUCTURAL FEATURE; TIME-SCALES;

FREE ENERGY; MOLECULAR DYNAMICS;

SOLVENTS;

EID: 84857421281     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2114169     Document Type: Article

References (28)

1. Balzani, V.; Clemente-León, M.; Credi, A.; Ferrer, B.; Venturi, M.; Flood, A. H.; Stoddart, J. F. Proc. Natl. Acad. Sci. U. S. A. 2006, 103, 1178-1183
2. Bissell, R. A.; Córdova, E.; Kaifer, A. E.; Stoddart, J. F. Nature 1994, 369, 133-137
3. Hernandez, R.; Tseng, H.-R.; Wong, J. W.; Stoddart, J. F.; Zink, J. I. J. Am. Chem. Soc. 2004, 126, 3370-3371
4. Dvornikovs, V.; House, B. E.; Kaetzel, M.; Dedman, J. R.; Smithrud, D. B. J. Am. Chem. Soc. 2003, 125, 8290-8301
5. Leung, K. C.-F.; Chak, C.-P.; Lo, C.-M.; Wong, W.-Y.; Xuan, S.; Cheng, C. H. K. Chem. Asian J. 2009, 4, 364-381
6. Kawaguchi, Y.; Harada, A. Org. Lett. 2000, 2, 1353-1356
7. Umehara, T.; Kawai, H.; Fujiwara, K.; Suzuki, T. J. Am. Chem. Soc. 2008, 130, 13981-13988
8. Bao, X.; Isaacsohn, I.; Drew, A. F.; Smithrud, D. B. J. Am. Chem. Soc. 2006, 128, 12229-12238
9. Liu, P.; Cai, W.; Chipot, C.; Shao, X. J. Phys. Chem. Lett. 2010, 1, 1776-1780
10. Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kalé, L.; Schulten, K. J. Comput. Chem. 2005, 26, 1781-1802
11. MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S. J. Phys. Chem. B 1998, 102, 3586-3616
12. Kuttel, M.; Brady, J. W.; Naidoo, K. J. J. Comput. Chem. 2002, 23, 1236-1243
13. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
14. Strader, M. L.; Feller, S. E. J. Phys. Chem. A 2002, 106, 1074-1080
15. Feller, S. E.; Zhang, Y. H.; Pastor, R. W.; Brooks, B. R. J. Chem. Phys. 1995, 103, 4613-4621
16. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341
17. Andersen, H. C. J. Comput. Phys. 1983, 52, 24-34
18. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092
19. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graph. 1996, 14, 33-38
20. Darve, E.; Pohorille, A. J. Chem. Phys. 2001, 115, 9169-9183
21. Darve, E.; Rodríguez-Gómez, D.; Pohorille, A. J. Chem. Phys. 2008, 128, 144120
22. Hénin, J.; Chipot, C. J. Chem. Phys. 2004, 121, 2904-2914
23. Rodriguez-Gomez, D.; Darve, E.; Pohorille, A. J. Chem. Phys. 2004, 120, 3563-3578
24. Chipot, C.; Hénin, J. J. Chem. Phys. 2005, 123, 244906
25. Hénin, J.; Fiorin, G.; Chipot, C.; Klein, M. L. J. Chem. Theory Comput. 2010, 6, 35-47
26. Bolhuis, P. G.; Chandler, D.; Dellago, C.; Geissler, P. L. Annu. Rev. Phys. Chem. 2002, 53, 291-318
27. Pan, A. C.; Sezer, D.; Roux, B. J. Phys. Chem. B 2008, 112, 3432-3440
28. Eyring, H. J. Chem. Phys. 1935, 3, 107-115