Molecular structures of related compounds of mesogens studied by 1H NMR using a liquid crystal solvent: Tolan and trans-azobenzene

Journal of Physical Chemistry A

Volumn 105, Issue 27, 2001, Pages 6711-6716

  Inoue, Kaori ^a   Takeuchi, Hiroshi ^a   Konaka, Shigehiro ^a  

^a HOKKAIDO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

MESOGENS;

GENETIC ALGORITHMS; MOLECULAR STRUCTURE; NEMATIC LIQUID CRYSTALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLVENTS;

BENZENE;

EID: 0035850372     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0045944     Document Type: Article

References (42)

1. Kuze, N.; Ebizuka, M ; Fujiwara, H ; Takeuchi, H.; Egawa, T.; Konaka, S.; Fogarasi, G. J. Phys. Chem. A 1998, 102, 2080.
2. Kuze, N ; Fujiwara, H ; Takeuchi, H ; Egawa, T.; Konaka, S.; Fogarasi, G. J. Phys. Chem. A 1999, 103, 3054.
3. Gray, G. W. The Molecular Physics of Liquid Crystals; Luckhurst G. R., Gray, G. W., Eds.; Academic Press: London, 1979; Chapter 1.
4. Verbit, L.; Tuggey, R. L. Liquid Crystals and Ordered Fluids; Johnson, J. F., Porter, R. S., Eds.; Plenum Press: New York, 1973; Vol. 2, p 307.
5. van der Veen, J.; de Jeu, W. H ; Grobben, A. H.; Boven, J. Mol. Cryst. Liq. Cryst. 1972, 17, 291.
6. (a) Tsuji, T. Doctoral thesis presented to Graduate School of Science, Hokkaido University, Sapporo, 1999.
7. (b) Tsuji, T.; Takashima, H.; Takeuchi, H.; Egawa, T.; Konaka, S., submitted for publication.
8. (c) Tsuji, T.; Takeuchi, H.; Egawa, T.; Konaka, S. J. Am. Chem. Soc., in press.
9. Tsuji, T.; Takashima, H.; Takeuchi, H.; Egawa, T.; Konaka, S. J. Mol. Struct. 2000, 554, 203.
10. Celebre, G.; De Luca, G.; Longeri, M.; Catalano, D.; Veracini, C.; Emsley, J. W. J. Chem. Soc., Faraday Trans. 1991, 87, 2623.
11. Chandrakumar, T.; Poison, J. M.; Burnell, E. E. J. Magn. Reson. 1996, A118, 264.
12. Emsley, J. W.; Furby, M. I. C.; De Luca, G. Liq. Cryst. 1996, 21, 877.
13. Takeuchi, H.; Inoue, K.; Ando, Y.; Konaka, S. Chem Lett. 2000, 1300.
14. Okuyama, K.; Hasegawa, T.; Ito, M.; Mikami, N. J. Phys. Chem. 1984, 88, 1711.
15. Abramenkov, A. V.; Almenningen, A.; Cyvin, B. N.; Cyvin, S. J.; Jonvik, T.; Khaikin, L. S.; Rømming C.; Vilkov, L. V. Acta Chem. Scand. 1988, 42, 674.
16. Hasegawa, M. Ekisyo 1999, 3, 3.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L ; Replogle, E. S ; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; HeadGordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision D.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
18. -1, respectively, according to RHF, MP2 and BP86 calculations using the basis set 6-31G**.
19. (a) Baranovic, G.; Colombo, L.; Skare, D. J. Mol. Struct. 1986, 147, 275.
20. (b) Kellerer, B.; Hacker, H. H. J. Mol. Struct. 1972, 13, 79.
21. (c) Bobrov, A. V.; Sterin, K. E. Opt. Spectrosc. 1964, 17, 625.
22. Celebre, G.; Castighone, F.; Longeri, M ; Emsley, J. W. J. Magn. Reson. A 1996, 121, 139.
23. Wright, A. H. Foundations of Genetic Algorithms; Rawlins, G. J. E., Ed.; Morgan Kaufmann Publishers: San Mateo, 1991; p 205.
24. 1/2, where I, is the 1th intensity.
25. This term arises because the internal rotation should not cause the whole molecular rotation. Hadder, J. E.; Frederick, J. H. J. Chem. Phys. 1992, 97, 3500.
26. Egawa, T.; Konaka, S., unpublished.
27. Niederberger, W.; Diehl, P.; Lunazzi, L. Mol. Phys. 1973, 26, 571.
28. 27, respectively (Diehl, P. Accurate Molecular structure; Domenicano, A., Hargittai, I., Eds.; Oxford University Press: Oxford, 1992; Chapter 12). Thus, the conformational analysis is considered to be slightly affected by the corrections.
29. Lounila, J.; Diehl, P. Mol. Phys. 1984, 52, 827.
30. (a) Espiritu, A. A.; White, J. G. Z. Kristallogr. 1978, 147, 177.
31. (b) Mavridis, A.; Moustakali-Mavridis, I. Acta Crystallogr. 1977, B33, 3612.
32. (c) Samarskaya, V. D.; Myasnikova, R. M.; Kitaigorodskii, A. I. Kristallogr. 1968, 13, 616.
33. (a) Brown, C. J. Acta Crystallogr. 1966, 21, 146.
34. (b) Harada, J.; Ogawa, K.; Tomoda, S. Acta Crystallogr. 1997, B53, 662.
35. (c) Bouwstra, J. A.; Schouten, A ; Kroon, J. Acta Crystallogr. 1983, C39, 1121.
36. Kurita, N.; Tanaka, S.; Itoh, S. J. Phys. Chem A 2000, 104, 8114.
37. Traetteberg, M.; Hilmo, I.; Hagen, K. J. Mol Struct. 1977, 39, 231.
38. Shibakami, M.; Sekiya, A. Acta Crystallogr. 1995, C51, 326.
39. Almenningen, A.; Bastiansen, O.; Fernholt, L ; Cyvin, B. N.; Cyvin, S. J.; Samdal, S. J. Mol. Struct. 1985, 128, 59.
40. Cailleau, H ; Baudour, J. L.; Zeyen, C. M. E. Acta Crystallogr. 1979, B35, 426.
41. 8 are not significantly different from one another.
42. Emsley, J. W.; Horne, T. J.; Celebre, G.; Longeri, M ; Zimmermann, H. J. Phys. Chem. 1992, 96, 7929.