Structural analysis of a banana-liquid crystal in the B4 phase by solid-state NMR

Journal of Physical Chemistry B

Volumn 117, Issue 22, 2013, Pages 6830-6838

  Yamada, Kazuhiko ^a   Kang, Sungmin ^a   Takimoto, Koji ^a   Hattori, Masaya ^a   Shirata, Kei ^a   Kawauchi, Susumu ^a   Deguchi, Kenzo ^b   Shimizu, Tadashi ^b   Watanabe, Junji ^a  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; FRUITS; LIGHT POLARIZATION; LIQUID CRYSTALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; QUANTUM THEORY;

BANANA LIQUID CRYSTALS; BENT-CORE MOLECULES; CHEMICAL SHIFT TENSORS; QUANTUM CHEMICAL CALCULATIONS; SOLID-STATE NUCLEAR MAGNETIC RESONANCE; SPECTRAL ASSIGNMENTS; STRUCTURAL INVESTIGATION; THREE-DIMENSIONAL STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 84879185896     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp402237y     Document Type: Article

References (43)

1. Niori, T.; Sekine, T.; Watanabe, J.; Furukawa, T.; Takezoe, H. Distinct Ferroelectric Smectic Liquid Crystals Consisting of Banana Shaped Achiral Molecules J. Mater. Chem. 1996, 6, 1231-1233
2. Pelzl, G.; Diele, S.; Weissflog, W. Banana-Shaped Compounds-A New Field of Liquid Crystals Adv. Mater. 1999, 11, 707-724
3. Thisayukta, J.; Takezoe, H.; Watanabe, J. Study on Helical Structure of the B4 Phase Formed from Achiral Banana-Shaped Molecule Jpn. J. Appl. Phys. 2001, 40, 3277-3287
4. Link, D. R.; Natale, G.; Shao, R.; Maclennan, J. E.; Clark, N. A.; Körblova, E.; Walba, D. M. Spontaneous Formation of Macroscopic Chiral Domains in a Fluid Smectic Phase of Achiral Molecules Science 1997, 278, 1924-1927
5. Hough, L. E.; Jung, H. T.; Krüerke, D.; Heberling, M. S.; Nakata, M.; Jones, C. D.; Chen, D.; Link, D. R.; Zasadzinski, J.; Heppke, G.; Rabe, J. P.; Stocker, W.; Körblova, E.; Walba, D. M.; Glaser, M. A.; Clark, N. A. Helical Nanofilament Phases Science 2009, 325, 456-460
6. Niwano, H.; Nakata, M.; Thisayukta, J.; Link, D. R.; Takezoe, H.; Watanabe, J. Chiral Memory on Transition between the B2 and B4 Phases in an Achiral Banana-Shaped Molecular System J. Phys. Chem. B 2004, 108, 14889-14896
7. Pelzl, G.; Diele, S.; Iele, S.; Grande, S.; A. Jaekli, A.; Lischka, C. H.; Kresse, H.; Schmalfuss, H.; Wirth, I.; Weissflog, W. Structural and Electro-Optical Investigation of the Smectic Phase of Chlorine-Substituted Banana-Shaped Compounds Liq. Cryst. 1999, 26, 401-413
8. 2H NMR Study of Structure and Dynamics in Banana B2 Phase of a Bent-Core Mesogen J. Phys. Chem. B 2006, 110, 9434-9441
9. Kurosu, H.; Kawasaki, M.; Hirose, M.; Yamada, M.; Kang, S.; Thisayukta, J.; Sone, M.; Takezoe, H.; Watanabe, J. Solid-State 13C NMR Study of Chiral Twisted Conformation Attributable to Chirality in Smectic Phases of Achiral Banana-Shaped Molecules J. Phys. Chem. A 2004, 108, 4674-4678
10. Walba, D. M.; Eshdat, L.; Koerblova, E.; Shoemaker, R. K. On the Nature of the B4 Banana Phase: Crystal or Not a Crystal? Crystl. Growth Des. 2005, 5, 2091-2099
11. Domenici, V.; Geppi, M.; Veracini, C. A. NMR in Chiral and Achiral Smectic Phases: Structure, Orientaional Order and Dynamics Prog. Nucl. Magn. Reson. Spectrosc. 2007, 50, 1-50
12. 13C NMR Study of Banana Liquid Crystals-1: Two Different Alkyl Tail-Group Packing Environments in the B7 Phase J. Mol. Struct. 2012, 1008, 49-53
13. Bennett, A. E.; Rienstra, C. M.; Auger, M.; Lakshmi, K. V.; Griffin, R. G. Heteronucleat Decoupling in Rotating Solids J. Chem. Phys. 1995, 103, 6951-6959
14. Dixon, W. T.; Shaefer, J.; Sefcik, M. D.; Stejskal, E. O.; Mckey, R. A. Total Suppression of Sidebands in CPMAS C-13 NMR J. Magn. Reson. 1982, 49, 341-345
15. Lesage, A.; Sakellariou, D.; Steuernagel, S.; Emsley, L. Carbon-Proton Chemical Shift Correlation in Solid-State NMR by Through-Bond Multiple-Quantum Spectroscopy J. Am. Chem. Soc. 1998, 120, 13194-13201
16. Lesage, A.; Charmont, P.; Steuernagel, S.; Emsley, L. Complete Resonance Assignment of a Natural Abundance Solid Peptide by Through-Bond Heteronuclear Correlation Solid-State NMR J. Am. Chem. Soc. 2000, 122, 9739-9744
17. Szeverenyi, N. M; Bax, A.; Maciel, G. E. Proton-Exchange Rates in Solid Tropolone as Measured via Carbon-13 CP/MAS NMR J. Am. Chem. Soc. 1983, 105, 2579-2582
18. Geen, H.; Bodenhausen, G. Pure Absorption-Mode Chemical Exchange Nuclear Magnetic Resonance Spectroscopy with Suppression of Spinning Sidebands in a Slowly Rotating Solid J. Chem. Phys. 1992, 97, 2928-2938
19. Herzfeld, J.; Berger, A. E. Sideband Intensities in NMR Spectra of Samples Spinning at the Magic Angle J. Chem. Phys. 1980, 73, 6021-6031
20. Eichele, K.; Wasylishen, R. E. HBA, ver. 1.4; Dalhousie University: Halifax, Canada, 2001.
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.; Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
22. Ditchfield, R. Self-Consistent Perturbation Theory of Diamagnetism Mol. Phys. 1974, 27, 789-807
23. Wolinski, K.; Hilton, J. F.; Pulay, P. Efficient Implementation of the Guage-Independent Atomic Orbital Method for NMR Chemical Shift Calculations J. Am. Chem. Soc. 1990, 112, 8251-8260
24. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
25. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlaton-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
26. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5653
27. Chai, J.-D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
28. 13C-Labeled Graphite Oxide Science 2008, 321, 1815-1817
29. Schmidt-Rohr, K.; Hu, W.; Zumbulyadis, N. Elucidation of the Chain Conformation in a Glassy Polyester, PET, by Two-Dimensional NMR Science 1998, 280, 714-717
30. Orendt, A. M. Chemical Shift Tensor Measurement in Solids. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M.; Harris, R. K., Eds.; John Wiley & Sons: Chichester, U.K., 1996; Vol. 2, pp 1282-1297.
31. Bax, A.; Szeverenyi, N. M.; Maciel, G. E. Chemical Shift Anisotropy in Powdered Solids Studied by 2D FT NMR with Flipping of the Spinning Axis J. Magn. Reson. 1983, 55, 494-497
32. 13C Chemical-Shift Anisotropies in Powdered 3,4-Dimethoxybenzaldehyde Chem. Phys. Lett. 1984, 107, 145-148
33. Witter, R.; Sternberg, U.; Ulrich, A. S. NMR Chemical Shift Powder Pattern Recoupling at High Spinning Speed and Theoretical Tensor Evaluation Applied to Silk Fibroin J. Am. Chem. Soc. 2006, 128, 2236-2243
34. Liu, S. F.; Mao, J. D.; Schmidt-Rohr, K. A Robust Technique for Two-Dimensional Separation of Undistorted Chemical-Shift Anisotropy Powder Patterns in Magic-Angle-Spinning NMR J. Magn. Reson. 2002, 155, 15-28
35. 13C NMR Spectroscopy J. Phys. Chem. A 2005, 109, 1998-2005
36. 13C Shielding Tensors in p -Alkoxybenzenes Chem. Phys. Lett. 1978, 53, 97-100
37. Haisa, M.; Kashino, S. The Crystal and Molecular Strucutre of 1,4-Diethoxybenzene Acta Crystallogr., Sect. B 1977, 33, 485-490
38. Allen, F. H. The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising Acta Crystallogr., Sect. B 2002, 58, 380-388
39. Harbison, G. S.; Raleigh, D. P.; Herzfeld, J.; Griffin, R. G. High-Field 2D Exchange Spectroscopy in Rotating Solids J. Magn. Reson. 1985, 64, 284-295
40. 13C NMR Study of the Phenylene Motion of Glassy Polymers Magn. Reson. Chem. 1994, 32, S30-S35
41. Imase, T.; Kawauchi, S.; Watanabe, J. Conformational Analysis of 1,3-Benzenediol Dibenzoate as a Model of Banana-Shaped Molecules Forming Chiral Smectic Phases J. Mol. Struct. 2001, 560, 275-281
42. 2H NMR Coupled with Quantum Simulations Chem. Phys. Lett. 2005, 402, 318-323
43. Sekine, T.; Niori, T.; Sone, M.; Watanabe, J.; Choi, S. W.; Takanishi, Y.; Takezoe, H. Origin of Helix in Achiral Banana-Shaped Molecular Systems Jpn. J. Appl. Phys. 1997, 36, 6455-6463