Carbon-13 NMR chemical shifts in columnar liquid crystals

Journal of Physical Chemistry B

Volumn 115, Issue 23, 2011, Pages 7561-7567

  Stevensson, Baltzar ^a   Marini, Alberto ^a,b,c   Zimmermann, Herbert ^d   Maliniak, Arnold ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b UNIVERSITY OF PISA   (Italy)

^c SCUOLA NORMALE SUPERIORE   (Italy)

^d MAX PLANCK INSTITUTE FOR MEDICAL RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BEHAVIORAL RESEARCH; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; DIMERS; FUNCTIONAL GROUPS; HEATING; LIQUID CRYSTALS; MOLECULAR ORIENTATION; PHASE DIAGRAMS; QUANTUM CHEMISTRY;

AROMATIC CARBON; CARBON-13 NMR; COLUMNAR LIQUID CRYSTALS; CONFORMATIONAL TRANSITIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DYNAMIC AVERAGING; HELICAL PHASE; MAGIC ANGLE SPINNING; METHYL GROUP; QUANTUM CHEMICAL; SOLID-PHASE; THERMAL HISTORY;

TENSORS;

EID: 79958776448     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2027669     Document Type: Article

References (46)

1. Adam, D.; Schuhmacher, P.; Simmerer, J.; Häussling, L.; Siemensmeyer, K.; Etzbach, K. H.; Ringsdorf, H.; Haarer, D. Fast Photoconduction in the Highly Ordered Columnar Phase of A Discotic Liquid-Crystal Nature 1994, 371, 141-143 (Pubitemid 24285063)
2. Boden, N.; Bushby, R. J.; Clements, J. Mechanism of quasi-one-dimensional electronic conductivity in discotic liquid crystals J. Chem. Phys. 1993, 98, 5920-5931
3. Schmidt-Mende, L.; Fechtenkotter, A.; Mullen, K.; Moons, E.; Friend, R. H.; MacKenzie, J. D. Self-organized discotic liquid crystals for high-efficiency organic photovoltaics Science 2001, 293, 1119-1122 (Pubitemid 32758088)
4. Cisse, L.; Destruel, P.; Archambeau, S.; Seguy, I.; Jolinat, P.; Bock, H.; Grelet, E. Measurement of the exciton diffusion length in discotic columnar liquid crystals: Comparison between homeotropically oriented and non-oriented samples Chem. Phys. Lett. 2009, 476, 89-91
5. Thiebaut, O.; Bock, H.; Grelet, E. Face-on Oriented Bilayer of Two Discotic Columnar Liquid Crystals for Organic Donor-Acceptor Heterojunction J. Am. Chem. Soc. 2010, 132, 6886-6887
6. Vieira, A. A.; Gallardo, H.; Barbera, J.; Romero, P.; Serrano, J. L.; Sierra, T. Luminescent columnar liquid crystals generated by self-assembly of 1,3,4-oxadiazole derivatives J. Mater. Chem. 2011, 21, 5916-5922
7. Chandrasekhar, S.; Balagurusamy, V. S. K. Discotic liquid crystals as quasi-one-dimensional electrical conductors Proc. R. Soc. London A 2002, 458, 1783-1794
8. Vaughan, G. B. M.; Heiney, P. A.; Mccauley, J. P.; Smith, A. B., III. Conductivity and Structure of A Liquid-Crystalline Organic Conductor Phys. Rev. B 1992, 46, 2787-2791
9. Dong, R. Y.; Geppi, M.; Marini, A.; Hamplova, V.; Kaspar, M.; Veracini, C. A.; Zhang, J. Orientational order of a liquid crystal with three chiral centers by a combined C-13 NMR and DFT approach J. Phys. Chem. B 2007, 111, 9787-9794 (Pubitemid 47387860)
10. Calucci, L.; Geppi, M.; Marini, A.; Veracini, C. A. Orientational order in liquid crystals by combining H-2 and C-13 nuclear magnetic resonance spectroscopy and density functional theory calculations Phys. Rev. E 2010, 82, 041702
11. Marini, A.; Domenici, V. Conformational Changes at Mesophase Transitions in a Ferroelectric Liquid Crystal by Comparative DFT Computational and C-13 NMR Study J. Phys. Chem. B 2010, 114, 10391-10400
12. Dahlberg, M.; Marini, A.; Mennucci, B.; Maliniak, A. Quantum Chemical Modeling of the Cardiolipin Headgroup J. Phys. Chem. A 2010, 114, 4375-4387
13. Domenici, V. The role of NMR in the study of partially ordered materials: Perspectives and challenges Pure Appl. Chem. 2011, 83, 67-94
14. Marini, A.; Domenici, V. H-2, C-13 NMR and Ab Initio Calculations Applied to the SmC* Phase: Methodology and Case Studies Ferroelectrics 2010, 395, 46-59
15. Marini, A. A Combined DFT and Carbon-13 NMR Study of a Biaxial Bent-core Mesogen. In Nuclear Magnetic Resonance Spectroscopy of Liquid Crystals; Dong, R. Y., Ed.; World Scientific Publishing: Singapore, 2009; pp 413-451.
16. Gramsbergen, E. F.; Hoving, H. J.; De Jeu, W. H.; Praefcke, K.; Kohne, B. X-Ray-Investigation of Discotic Mesophases of Alkylthio Substituted Triphenylenes Liq. Cryst. 1986, 1, 397-400
17. Fontes, E.; Heiney, P. A.; De Jeu, W. H. Liquid-Crystalline and Helical Order in a Discotic Mesophase Phys. Rev. Lett. 1988, 61, 1202-1205
18. Maeda, Y.; Rao, D. S. S.; Prasad, S. K.; Chandrasekhar, S.; Kumar, S. Phase behaviour of the discotic mesogen 2,3,6,7,10,11- hexahexylthiotriphenylene (HHTT) under hydrostatic pressure Liq. Cryst. 2001, 28, 1679-1690 (Pubitemid 32977678)
19. Heiney, P. A.; Fontes, E.; De Jeu, W. H.; Riera, A.; Carroll, P.; Smith, A. B. Frustration and Helicity in the Ordered Phases of A Discotic Compound J. Phys. (Paris) 1989, 50, 461-483
20. Idziak, S. H. J.; Heiney, P. A.; Mccauley, J. P.; Carroll, P.; Smith, A. B., III Phase-Diagram of Hexa-N-Alkylthiotriphenylenes Mol. Cryst. Liq. Cryst. 1993, 237, 271-275
21. Plumer, M. L.; Caille, A.; Heinonen, O. Relative Chirality of Octupolar Columns in A Triangular Array Phys. Rev. B 1993, 47, 8479-8485
22. Horiguchi, T.; Fukui, Y. One-Dimensional Chiral Xy Model for the D(Hd) Phase of Hexahexylthiotriphenylene Phys. Rev. B 1994, 50, 7140-7143
23. Hebert, M. Fracture in columnar phases Phys. Rev. E 1997, 55, 7063-7067 (Pubitemid 127736404)
24. Lamoureux, G.; Caille, A.; Senechal, D. Thermal phase diagrams of columnar liquid crystals Phys. Rev. E 1998, 58, 5898-5908 (Pubitemid 128601353)
25. Demers, J. G.; Caille, A. Transition to ordered intercalated columns in columnar liquid crystals Phys. Rev. E 2002, 65, 062701
26. Demers, J. G.; Caille, A. Columnar phases of three-fold molecular structures Phys. Rev. E 2003, 67, 011707
27. Dvinskikh, S. V.; Thaning, J.; Stevensson, B.; Jansson, K.; Kumar, S.; Zimmermann, H.; Maliniak, A. Mesomorphism in columnar phases studied by solid-state nuclear magnetic resonance Phys. Rev. E 2006, 74, 021703
28. Frisch, M.J. et al., Gaussian 03, Rev. B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
29. Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. A comparison of models for calculating nuclear magnetic resonance shielding tensors J. Chem. Phys. 1996, 104, 5497-5509 (Pubitemid 126715510)
30. Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula Into A Functional of the Electron-Density Phys. Rev. B 1988, 37, 785-789
31. 13C-NMR shielding values J. Comput. Chem. 1999, 20, 1299-1303 (Pubitemid 129648847)
32. Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation-Energy Phys. Rev. B 1992, 45, 13244-13249
33. Adamo, C.; Barone, V. Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models J. Chem. Phys. 1998, 108, 664-675 (Pubitemid 128598581)
34. Ditchfield, R. Self-Consistent Perturbation-Theory of Diamagnetism 0.1. Gauge-Invariant Lcao Method for Nmr Chemical-Shifts Mol. Phys. 1974, 27, 789-807
35. Gauss, J. Effects of Electron Correlation in the Calculation of Nuclear-Magnetic-Resonance Chemical-Shifts J. Chem. Phys. 1993, 99, 3629-3643
36. Keith, T. A.; Bader, R. F. W. Calculation of Magnetic Response Properties Using Atoms in Molecules Chem. Phys. Lett. 1992, 194, 1-8
37. Goldfarb, D.; Luz, Z.; Zimmermann, H. Deuterium Magnetic Resonance in the Discotic Columnar Mesophases of Hexaalkyloxytriphenylenes: The Conformation of the Aliphatic Side Chains J. Chem. Phys. 1983, 78, 7065-7072
38. Rutar, V.; Blinc, R.; Vilfan, M.; Zann, A.; Dubois, J. C. 13C NMR Study of Molecular Ordering in a Discotic Columnar Mesophase J. Phys. (Paris) 1982, 43, 761-765 (Pubitemid 12552141)
39. Etchegoin, P. Molecular structure and electronic properties of the quasi-one-dimensional discotic liquid crystal conductors hexakis (n-alkoxy) triphenylene Phys. Rev. E 1997, 56, 538-548 (Pubitemid 127614893)
40. Antzutkin, O. N.; Shekar, S. C.; Levitt, M. H. 2-Dimensional Side-Band Separation in Magic-Angle-Spinning Nmr J. Magn. Reson. A 1995, 115, 7-19
41. Lemaur, V.; Silva Filho, D. A.; Coropceanu, V.; Lehmann, M.; Geerts, Y.; Piris, J.; Debije, M. G.; van de Craats, A. M.; Senthilkumar, K.; Siebbeles, L. D. A.; Warman, J. M.; Bredas, J. L.; Cornil, J. Charge transport properties in discotic liquid crystals: A quantum-chemical insight into structure-property relationships J. Am. Chem. Soc. 2004, 126, 3271-3279 (Pubitemid 38380730)
42. Goldstein, H. Classical Mechanics; Addison and Wesley: 1959.
43. Altmann, S. L. Rotations, Quaternions and Double groups; Oxford: 1986.
44. Lynden-Bell, R. M.; Stone, A. J. Reorientational correlation functions, quaternions and Wigner rotation matrices Mol. Simul. 1989, 3, 271-281
45. Dvinskikh, S. V.; Zimmermann, H.; Maliniak, A.; Sandström, D. Heteronuclear dipolar recoupling in solid-state nuclear magnetic resonance by amplitude-, phase-, and frequency-modulated Lee-Goldburg cross-polarization J. Chem. Phys. 2005, 122, 044512
46. deAzevedo, E. R.; Hu, W. G.; Bonagamba, T. J.; Schmidt-Rohr, K. Centerband-only detection of exchange: Efficient analysis of dynamics in solids by NMR J. Am. Chem. Soc. 1999, 121, 8411-8412 (Pubitemid 29444490)