Orientation and dynamics of benzyl alcohol and benzyl alkyl ethers dissolved in nematic lyotropic liquid crystals.2H NMR and molecular dynamics simulations

Journal of Physical Chemistry A

Volumn 109, Issue 30, 2005, Pages 6644-6651

  Ahumada, H ^a   Montecinos, R ^a   Tieleman, D P ^b   Weiss Lopez B E ^a  

^a UNIVERSITY OF CHILE   (Chile)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; COMPUTER SIMULATION; CRYSTAL ORIENTATION; MOLECULAR DYNAMICS; NEMATIC LIQUID CRYSTALS; NUCLEAR MAGNETIC RESONANCE;

AROMATIC RINGS; DRUG FUNCTIONING; META POSITIONS; UNIQUE AVERAGE ORIENTATION;

ETHERS;

BENZYL ALCOHOL; DECANOL; ETHER DERIVATIVE; FATTY ALCOHOL; N-DECYL ALCOHOL; SOLVENT; SURFACTANT; TETRADECYLTRIMETHYLAMMONIUM; TRIMETHYLAMMONIUM SALT DERIVATIVE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; LIQUID CRYSTAL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

BENZYL ALCOHOL; COMPUTER SIMULATION; ETHERS; FATTY ALCOHOLS; LIQUID CRYSTALS; MAGNETIC RESONANCE SPECTROSCOPY; SOLVENTS; SURFACE-ACTIVE AGENTS; TRIMETHYL AMMONIUM COMPOUNDS;

EID: 23844440632     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0441590     Document Type: Article

References (40)

1. Montecinos, R.; Ahumada, H.; Martínez, R.; Olea, F. A.; Araya-Maturana, R.; Aliste, M. P.; Tieleman, D. P.; Weiss-López, B. E. Langmuir 2004, 20, 5703-5708.
2. Johannesson, H.; Furó, I.; Halle, B. Phys. Rev. E 1996, 53, 4904-4917.
3. Bemporad, D.; Essex, J. W.; Luttmann, C. J. Phys. Chem. B 2004, 108, 4875-4884.
4. Bemporad, D.; Luttmann, C.; Essex, J. W. Biophys. J. 2004, 87, 1-13.
5. Mukhopadhyay, P.; Vogel, H. J.; Tieleman, D. P. Biophys. J. 2004, 86, 337-345.
6. Brown, M. F.; Thurmond, R. L.; Dodd, S. W.; Otten, D.; Beyer, K. J. Am. Chem. Soc. 2002, 124, 8471-8484.
7. Belohorcova, K.; Qian, J.; Davis, J. H. Biophys. J. 2000, 79, 3201-3216.
8. Weiss-López, B. E.; Azocar, M.; Montecinos, R.; Cassels, B. K.; Araya-Maturana, R. Langmuir 2001, 17, 6910-6914.
9. Solgadi, A.; Meddour, A.; Courtieu, J. Tetrahedron: Asymmetry 2004, 75, 1315-1318.
10. Weiss-López, B. E.; Gamboa, C.; Tracey, A. S. Langmuir 1995, 11, 4844-4847.
11. Weiss-López, B. E.; Miño, G.; Araya-Maturana, R.; Tracey, A. S. Langmuir 2000, 16, 4040-4044.
12. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Comput. Phys. Commun. 1995, 91, 43-56.
13. Lindahl, E.; Hess, B.;van der Spoel, D. J. Mol. Model. 2001, 7, 306-317.
14. Ahumada, H.; Montecinos, R.; Martínez, R.; Araya-Maturana, R.; Weiss-López, B. E. J. Chil. Chem. Soc. 2004, 49, 209-213.
15. Hoff, B.; Strandberg, E.; Ulrich, A. S.; Tieleman, D. P.; Posten, C. Biophys. J. 2005, 88, 1818-1827.
16. Bartfield, J. M.; May-Wheeling, H. E.; Raccio-Robak, N.; Lai, S. Y. J. Emerg. Med. 2001, 21, 375-379.
17. Wilson, L.; Martin, S. Ann. Emerg. Med. 1999, 33, 495-499.
18. Kazemifard, A. G.; Moore, D. E.; Mohammadi, A.; Kebriyaeezadeh, A. J. Pharmaceut. Biomed. 2003, 31, 685-691.
19. Sepúlveda, L.; Cabrera, W.; Gamboa, C.; Meyer, M. J. Colloid Interface Sci. 1986, 117, 460-463.
20. Weiss-López, B. E.; Saldaño, D.; Araya-Maturana, R.; Gamboa, C. Langmuir 1997, 16, 4040-4044.
21. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38.
22. Van Gunsteren, W. F.; Berendsen, H. J. C. GROMOS Software Package; Biomos: Nijenborgh 4, 9747AG, Groningen, The Netherlands.
23. Van Gunsteren, W. F.; Berendsen, H. J. C. Angew. Chem., Int. Ed. Engl. 1990, 29, 992-1023.
24. Berger, O.; Edholm, O.; Jhaning, F. Biophys. J. 1997, 72, 2002-2013.
25. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439.
26. Ryckaert, J. P.; Bellemans, A. Faraday Discuss. Chem. Soc. 1978, 66, 95-106.
27. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. J. Comput. Chem. 1997, 18, 1463-1472.
28. Miyamoto, S.; Kollman, P. A. J. Comput. Chem. 1992, 13, 952-962.
29. Berendsen, H. J. C.; Postma, J. P. M.; Gunstere, W. F.; Hermans, J. Interaction Models for Water in Relation to Protein Hydration. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981; pp 331-342.
30. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092.
31. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577-8592.
32. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem Phys. 1984, 81, 3684-3690.
33. Abragam, A. Principles of Nuclear Magnetism; Clarendon Press: Oxford, 1985; p 314.
34. Clymer, J. W.; Ragle, J. L. J. Chem. Phys. 1982, 77, 4366-4373.
35. Raffard, G.; Steinbruckner, S.; Arnold, A.; Davis, J. H.; Dufourc, E. J. Langmuir 2000, 16, 7655-7662.
36. Hansen, M. J.; Wendt, M. A.; Farrar, T. C. J. Phys. Chem. A 2000, 104, 5328-5334.
37. Diehl, P.; Khetrapal, C. L. NMR Studies of Molecules Oriented in the Nematic Phase of Liquid Crystals. In NMR Basic Principles and Progress; Diehl, P., Fluck, E., Kosfeld, R., Eds.; 1969; Vol. 1, p 16.
38. Tieleman, D. P.; van der Spoel, D.; Berendsen, H. J. C. J. Phys. Chem. B 2000, 104, 6380-6388.
39. Okamura, E.; Nakahara, M. J. Phys. Chem. B 1999, 103, 35053509.
40. López-Cascales, J. J.; Hernández-Cifre, J. G.; García de la Torre, J. J. Phys. Chem. B 1998, 102, 625-631.