A combined theoretical and experimental approach to determining order parameters of solutes in liquid crystals from13C NMR data

Journal of Physical Chemistry B

Volumn 109, Issue 7, 2005, Pages 2584-2590

  Benzi, Caterina ^a   Cossi, Maurizio ^a   Barone, Vincenzo ^a   Tarroni, Riccardo ^b   Zannoni, Claudio ^b  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; BENZENE; CARBON; CONTINUUM MECHANICS; DIFFUSION; FUNCTIONS; MAGNETIC FIELD EFFECTS; MAGNETIC SHIELDING; MIXTURES; MOLECULAR DYNAMICS; NAPHTHALENE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLARIZATION; SOLVENTS;

CHEMICAL SHIELDING; CHEMICAL SHIFT; POLARIZATION FUNCTIONS; SOLUTE MOLECULES;

LIQUID CRYSTALS;

EID: 84961984992     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045908g     Document Type: Article

References (48)

1. Bahadur, B., Ed. Liquid Crystals, Applications and Uses; World Scientific: Singapore, 1990.
2. Hamley, I. W. Angew. Chem., Int. Ed. 2003, 42, 1692.
3. Tjandra, N.; Bax, A. Science 1997, 278, 1111.
4. de Alba, E.; Tjandra, N. Prog. Nucl. Magn. Reson. Spectrosc. 2002, 40, 175.
5. Zannoni, C. In Nuclear Magnetic Resonance of Liquid Crystals; Emsley, J. W., Ed.; Reidel: Dordrecht, 1985; Vol. 141, p 1.
6. Burnell, E. E.; de Lange, C. A. Chem. Rev. 1998, 98, 2359.
7. Dingemans, T.; Photinos, D. J.; Samulski, E. T.; Terzis, A. F.; Wutz, C. J. Chem. Phys. 2003, 118, 7046.
8. Ferrarini, A.; Moro, G. J. J. Chem. Phys. 2001, 114, 596.
9. Celebre, G.; De Luca, G. J. Phys. Chem. B 2003, 107, 3243.
10. Dong, R. Y. Nuclear Magnetic Resonance of Liquid Crystals; Springer-Verlag: Berlin, 1997.
11. Burnell, E. E., de Lange, C. A., Eds. NMR of Ordered Liquids; Kluwer Academic Publishers: Dordrecht, 2003.
12. Luckhurst, G. R., Veracini, C. A., Eds. The Molecular Dynamics of Liquid Crystals; Kluwer Dordrecht, 1994.
13. Celebre, G.; Castiglione, F.; Longeri, M.; Emsley, J. W. J. Magn. Reson., Ser. A 1996, 121, 139.
14. Fung, B. M. Prog. Nucl. Magn. Reson. Spectrosc. 2002, 41, 171.
15. Hagemeyer, A.; Tarroni, R.; Zannoni, C. J. Chem. Soc., Faraday Trans. 1994, 90, 3433.
16. Tarroni, R.; Zannoni, C. J. Phys. Chem. 1996, 100, 17157.
17. Tarroni, R.; Zannoni, C. Chem. Phys. 1996, 211, 337.
18. Duncan, T. J. Phys. Chem. Ref. Data 1987, 16, 125.
19. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
20. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
21. (a) Miertus, S.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1981, 55, 117.
22. (b) Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43
23. . (22) Cammi, R.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1999, 110, 7627.
24. (a) Mennucci, B.; Cancès, E.; Tomasi, J. J. Phys. Chem. B 1997, 101, 10506.
25. (b) Cancès, E.; Mennucci, B. J. Math. Chem. 1998, 23, 309.
26. (c) Mennucci, B.; Cammi, R. Int. J. Quantum Chem. 2003, 93, 121.
27. Shilstone, G. N. Ph.D. Thesis, Southampton, 1986.
28. Emsley, J. W.; Hashim, R.; Luckhurst, G. R.; Shilstone, G. M. Liq. Cryst. 1986, 1, 437.
29. Shilstone, G. N.; Zannoni, C.; Veracini, C. A. Liq. Cryst. 1989, 6, 303.
30. Perdew, J. P.; Emzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982.
31. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
32. (a) Adamo, C.; Cossi, M.; Barone, V. J. Mol. Struct. (THEOCHEM) 1999, 493, 145.
33. (b) Barone, V.; Crescenzi, O.; Improta, R. Quant. Struct. Act. Relat. 2002, 21, 105.
34. Benzi, C.; Crescenzi, O.; Pavone, M.; Barone, V. Magn. Reson. Chem. 2004, 42, S57.
35. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
36. Petersson, G. A.; Al-Laham, M. A. J. Chem. Phys. 1991, 94, 6081.
37. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
38. Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
39. (a) Pascual-Ahuir, J.-L.; Silla, E.; Tuñon, I. J. Comput. Chem. 1994, 15, 1127.
40. (b) Cossi, M.; Mennucci, B.; Cammi, R. J. Comput. Chem. 1996, 17, 57.
41. (c) Scalmani, G.; Rega, N.; Cossi, M.; Barone, V. J. Comput. Methods Sci. Eng. 2002, 2, 469.
42. Cossi, M.; Crescenzi, O. J. Chem. Phys. 2003, 118, 8863.
43. Wedel, H.; Haase, W. Chem. Phys. Lett. 1978, 55, 96.
44. Arcioni, A.; Bertinelli, F.; Tarroni, R.; Zannoni, C. Mol. Phys. 1987, 61, 1161.
45. Van Dongen Torman, J.; Veeman, W. S.; De Boer, E. J. Magn. Reson. 1978, 32, 49.
46. Sherwood, M. H.; Facelli, J. C.; Alderman, D. W.; Grant, D. M. J. Am. Chem. Soc. 1991, 113, 750.
47. Carter, C. M.; Alderman, D. W.; Facelli, J. C.; Grant, D. M. J. Am. Chem. Soc. 1987, 109, 2639.
48. Iuliucci, R. J.; Phung, C. G.; Facelli, J. C.; Grant, D. M. J. Am. Chem. Soc. 1996, 118, 4880.