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Molecular Dynamics and Residual Entropy in the Soft Crystal, SmE Phase, of 4-Butyl-4‘-isothiocyano-1,1‘-biphenyl

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Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8571, Japan, Research Center for Molecular Thermodynamics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan, and The Henryk Niewodniczanski Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342 Kraków, Poland
Cite this: J. Phys. Chem. B 2005, 109, 20, 10020–10024
Publication Date (Web):April 22, 2005
https://doi.org/10.1021/jp0501244
Copyright © 2005 American Chemical Society
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Abstract

Molecular dynamics and resulting disorder in the soft crystal, smectic E (SmE) phase, were studied in detail for the title compound, 4-butyl-4‘-isothiocyano-1,1‘-biphenyl (4TCB), by 1H NMR spectroscopy and adiabatic calorimetry. The ordered crystal phase of 4TCB was realized for the first time under ambient pressure after long two-step annealing and used as the reference state in the analysis of the experimental results. Four motional modes were identified in the SmE phase through the analysis of the 1H NMR T1. The residual entropy was determined as ca. 6 J K-1 mol-1. This magnitude implies that most of the disorder in the SmE phase at high temperatures is removed on cooling except for the head-to-tail disorder of the rod-shaped 4TCB molecule. Standard thermodynamic functions are tabulated below 375 K.

†

 University of Tsukuba.

*

 To whom correspondence should be addressed. Tel:  +81-29-853-4239. Fax:  +81-29-853-6503. E-mail:  [email protected]

‡

 Osaka University.

§

 Polish Academy of Sciences.

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This article is cited by 23 publications.

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  6. E. Dryzek, E. Juszyńska-Gałązka, R. Zaleski, B. Jasińska, M. E. S. Eusébio. Free volume in the smectic- E phase of 4-hexyl-4′ isothiocyanatobiphenyl studied by positron annihilation spectroscopy. Physical Review E 2020, 101 (2) https://doi.org/10.1103/PhysRevE.101.022705
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  11. E. Juszyńska-Gałązka, W. Zając. QENS study of molecular motions in partially deuterated liquid crystal 4BT. Phase Transitions 2016, 89 (4) , 411-418. https://doi.org/10.1080/01411594.2015.1114617
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  13. Ewa Dryzek, Ewa Juszyńska-Gałązka. Positron annihilation in liquid crystals. Nukleonika 2015, 60 (4) , 703-708. https://doi.org/10.1515/nuka-2015-0125
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  15. Takuya Adachi, Hideki Saitoh, Yasuhisa Yamamura, Mafumi Hishida, Mao Ueda, Shunji Ito, Kazuya Saito. Universality of Molten State of Alkyl Chain in Liquid-Crystalline Mesophases: Smectic E Phase of 6-Alkyl-2-phenylazulene. Bulletin of the Chemical Society of Japan 2013, 86 (9) , 1022-1027. https://doi.org/10.1246/bcsj.20130122
  16. E. Dryzek, E. Juszyńska, R. Zaleski, B. Jasińska, M. Gorgol, M. Massalska-Arodź. Positron annihilation studies of 4- n -butyl-4 ′ -isothiocyanato-1,1 ′ -biphenyl. Physical Review E 2013, 88 (2) https://doi.org/10.1103/PhysRevE.88.022504
  17. Shunji Ito, Mao Ueda, Ryuta Sekiguchi, Jun Kawakami. Efficient synthesis and redox behavior of a series of 6-alkyl-2-phenylazulenes. Tetrahedron 2013, 69 (21) , 4259-4269. https://doi.org/10.1016/j.tet.2013.03.084
  18. Takuya Adachi, Yasuhisa Yamamura, Mafumi Hishida, Mao Ueda, Shunji Ito, Kazuya Saito. Comprehensive characterisation of the E phase of 6-octyl-2-phenylazulene. Liquid Crystals 2012, 39 (11) , 1340-1344. https://doi.org/10.1080/02678292.2012.716458
  19. Tomasz Rozwadowski, Maria Massalska-Arodź, Żaneta Wojnarowska, Marian Paluch, Ewa Juszyńska, Jan Krawczyk. Isothermal high-pressure studies of 4-cyano-3-fluorophenyl 4-butylbenzoate dynamics near room temperature. Physical Review E 2012, 86 (5) https://doi.org/10.1103/PhysRevE.86.051702
  20. M. Jasiurkowska, A. Budziak, J. Czub, M. Massalska‐Arodź, S. Urban. X‐ray studies on the crystalline E phase of the 4‐ n ‐alkyl‐4′‐isothiocyanatobiphenyl homologous series ( n BT, n  = 2–10). Liquid Crystals 2008, 35 (4) , 513-518. https://doi.org/10.1080/02678290801989975
  21. R. Pełka, Yasuhisa Yamamura, M. Jasiurkowska, M. Massalska‐Arodź, Kazuya Saito. Rich polymorphism in 4‐propyl‐4′‐thiocyanato‐1,1′‐biphenyl (3TCB) revealed by adiabatic calorimetry. Liquid Crystals 2008, 35 (2) , 179-186. https://doi.org/10.1080/02678290701819181
  22. Paulina Majewska, Maria Rospenk, Bogusława Czarnik-Matusewicz, Andrzej Kochel, Lucjan Sobczyk, Roman Dąbrowski. X-ray diffraction, DFT theoretical, and IR polarized spectroscopic studies of the crystal-like E-mesophase of 4′-hexyloxy-isothiocyanatotolane (6OTOLT). Chemical Physics 2007, 340 (1-3) , 227-236. https://doi.org/10.1016/j.chemphys.2007.09.018
  23. L. Calucci, M. Geppi, J. Przedmojski, J. Czub, S. Urban, R. Dabrowski. 2 H NMR and X-Ray Studies of a Substance Exhibiting Crystal-Like Smectic Phases. Molecular Crystals and Liquid Crystals 2007, 465 (1) , 109-119. https://doi.org/10.1080/15421400701205636

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