NMR of orientationally ordered short-chain hydrocarbons

References

• Burnell EE, de Lange CA. 1H and 2H NMR of methanes partially oriented in liquid-crystal phases: separation of rigid and nonrigid molecule effects. J Chem Phys. 1982;76:3474–3479.
   Web of Science ®Google Scholar
• Burnell EE, de Lange CA, Barnhoorn JBS, et al. Molecules with large-amplitude torsional motion partially oriented in a nematic liquid crystal: ethane and isotopomers. J Phys Chem. 2005;109:11027–11036.
   PubMed Web of Science ®Google Scholar
• Burnell EE, ter Beek LC, Sun Z. Mechanisms of solute orientational order in nematic liquid crystals. J Chem Phys. 2008;128:164901.
   PubMed Web of Science ®Google Scholar
• Polson JM, Burnell EE. Conformational equilibrium and orientational ordering: 1H nuclear magnetic resonance of butane in a nematic liquid crystal. J Chem Phys. 1995;103:6891–6902.
   Web of Science ®Google Scholar
• Weber ACJ, de Lange CA, Meerts WL, et al. The butane condensed matter conformational problem. Chem Phys Lett. 2010;496:257–262.
   Web of Science ®Google Scholar
• Burnell EE, Weber ACJ, de Lange CA, et al. Nuclear magnetic resonance study of alkane conformational statistics. J Chem Phys. 2011;135:234506.
   PubMed Web of Science ®Google Scholar
• Burnell EE, Weber ACJ, Dong RY, et al. A model-free temperature-dependent conformational study of n-pentane in nematic liquid crystals. J Chem Phys. 2015;142:024904.
   PubMed Web of Science ®Google Scholar
• Weber ACJ, Burnell EE, Meerts WL, et al. Communication: molecular dynamics and 1H NMR of n-hexane in liquid crystals. J Chem Phys. 2015;143:011103.
   PubMed Web of Science ®Google Scholar
• Polson JM, Burnell EE. A multiple-quantum 1H NMR study of partially oriented biphenylene. J Magn Reson A. 1994;106:223–228.
   Google Scholar
• Burnell EE, de Lange CA. Prediction from molecular shape of solute orientational order in liquid crystals. Chem Rev (Washington, D.C.). 1998;98:2359–2388, and references therein.
   PubMed Web of Science ®Google Scholar
• Burnell EE, de Lange CA. NMR as a tool in the investigation of fundamental problems in ordered liquids. Solid State NMR. 2005;28:73–90.
   PubMed Web of Science ®Google Scholar
• Burnell EE, de Lange CA, Dong RY, et al. Evolutionary algorithms and NMR of oriented molecules. Concepts Magn Reson Part A. 2018;45A:e21415. doi:10.1002/ cmr.a.21415
   Google Scholar
• Meerts WL, de Lange CA, Weber ACJ, et al. A simple two-step automatic assignment procedure for complicated NMR spectra of solutes in liquid crystals using genetic algorithms. Chem Phys Lett. 2007;441:342–346.
   Web of Science ®Google Scholar
• Meerts WL, de Lange CA, Weber ACJ, et al. Evolutionary algorithms to solve complicated NMR spectra. J Chem Phys. 2009;130:044504.
   PubMed Web of Science ®Google Scholar
• Burnell EE, de Lange CA, Meerts WL. Novel strategies for solving highly complex NMR spectra of solutes in liquid crystals. In: Dong RY, editor. Nuclear magnetic resonance spectroscopy of liquid crystals. Singapore: World Scientific; 2010. Chapter 1, p. 1.
   Google Scholar
• Meerts WL, de Lange CA, Weber ACJ, et al. Encyclopedia of magnetic resonance, analysis of complex high-resolution NMR spectra by sophisticated evolutionary strategies. New York: John Wiley & Sons Ltd.; 2013. DOI:10.1002/9780470034590.emrstm1309
   Google Scholar
• Burnell EE, de Lange CA, Meerts WL. Communication: molecular gears. J Chem Phys. 2016;145:091101.
   PubMed Web of Science ®Google Scholar
• Ader R, Loewenstein A. Proton and deuteron magnetic resonance of methanes, silanes and GeH3D dissolved in nematic liquid crystals. Mol Phys. 1975;30:199–208.
   Web of Science ®Google Scholar
• Snijders JG, de Lange CA, Burnell EE. Vibration-rotation coupling in anisotropic environments: NMR of methanes in liquid crystals. J Chem Phys. 1982;77:5386–5395.
   Web of Science ®Google Scholar
• Snijders JG, de Lange CA, Burnell EE. On the orientation mechanism of small molecules in liquid-crystalline environments. Isr J Chem. 1983;23:269–281.
   Web of Science ®Google Scholar
• de Lange CA, Meerts WL, Weber ACJ, et al. Scope and limitations of accurate structure determination of solutes dissolved in liquid crystals. J Phys Chem. 2010;114:5878–5887.
   PubMed Web of Science ®Google Scholar
• Patey GN, Burnell EE, Snijders JG, et al. Molecular solutes in nematic liquid crystals: orientational order and electric field gradients. Chem. Phys. Lett. 1983;99:271–274.
   Web of Science ®Google Scholar
• van der Est AJ, Burnell EE, Lounila J. Molecular hydrogen in nematic liquid crystals. Unusual isotope effects. J Chem Soc Faraday Trans 2. 1988;84:1095–1108.
   Google Scholar
• Barker PB, van der Est AJ, Burnell EE, et al. NMR of deuterium in liquid crystal mixtures. Chem. Phys. Lett. 1984;107:426–430.
   Web of Science ®Google Scholar
• Burnell EE, de Lange CA, editors. NMR of ordered liquids. Dordrecht, The Netherlands: Kluwer Academic Publishers. ISBN 1-4020-1343-4 (2003).
   Google Scholar
• Buckingham AD, McLauchlan KA. Progress in nuclear magnetic resonance spectroscopy. Vol. 2. Oxford: Pergamon Press; 1967. p. 63.
   Google Scholar
• Diehl P, Khetrapal CL. NMR basic principles and progress. Vol. 1. Berlin: Springer-Verlag; 1969. p. 1.
   Google Scholar
• Emsley JW, Lindon JC. NMR spectroscopy using liquid crystal solvents. Oxford: Pergamon Press; 1975.
   Google Scholar
• Burnell EE, de Lange CA. On the average orientation of molecules undergoing large-amplitude conformational changes in anisotropic liquids. Chem Phys Lett. 1980;76:268–272.
   Web of Science ®Google Scholar
• Burnell EE, de Lange CA. Molecular hydrogens dissolved in liquid crystals. In: Harris RK, Wasylishen RL, editors. New York: John Wiley & Sons Ltd.; eMagRes. Vol. 5. 2016; p. 901–911.
   Google Scholar
• Burnell EE, de Lange CA, Capitani D, et al. 3H NMR of the tritiated isotopologues of methane in nematic liquid-crystal solvents. Chem Phys Lett. 2010;486:21–26.
   Web of Science ®Google Scholar
• van der Est AJ, Burnell EE, Barnhoorn JBS, et al. Acetylene in nematic liquid crystals: a vibrational analysis of the observed dipolar couplings. J Chem Phys. 1988;89:4657–4665.
   Web of Science ®Google Scholar
• Lucas NJD. The influence of vibrations on molecular structure determinations from N.M.R. in liquid crystals I. application to methyl fluoride. Mol Phys. 1971;22:147–154.
   Web of Science ®Google Scholar
• Lucas NJD. The influence of vibrations on molecular structure determinations from n.m.r. in liquid crystals ii. cyclopropane. Mol Phys. 1971;22:233–239.
   Web of Science ®Google Scholar
• Lucas NJD. On the vibrationally averaged structure and vibrational expectation values. Mol Phys. 1972;23:825–826.
   Web of Science ®Google Scholar
• Bartell LS, Fitzwater S, Hehre WJ. Representations of molecular force fields. i. ethane: ab initio and model, harmonic and anharmonic. J Chem Phys. 1975;63:4750–4758.
   Web of Science ®Google Scholar
• Duncan JL, Kelly RA, Nivellini GD, et al. The emprical general harmonic force field of ethane. J Mol Spectrosc. 1983;98:87–110.
   Web of Science ®Google Scholar
• Hirota E, Endo Y, Saito S, et al. Microwave spectra of deuterated ethanes: internal rotation potential function and rz structure. J Mol Spectrosc. 1981;89:285–295.
   Web of Science ®Google Scholar
• Gordy W, Cook RL. Microwave molecular spectra. New York: Interscience; 1984.
   Google Scholar
• Herschbach DR. Calculation of energy levels for internal torsion and over-all rotation. iii. J Chem Phys. 1959;31:91–108.
   Web of Science ®Google Scholar
• Abramowitz M, Stegun IA. Handbook of mathematical functions. New York: Dover Publications; 1965.
   Google Scholar
• Barnhoorn JBS, de Lange CA. 1H, 19F and 2H NMR of monofluoromethane and deuterated analogues partially oriented in nematic liquid crystals. Mol Phys. 1996;88:1–20.
   Web of Science ®Google Scholar
• Schneider W, Thiel W. Ab initio calculation of harmonic force fields and vibrational spectra for the methyl, silyl, germyl, and stannyl halides. J Chem Phys. 1987;86:923–936.
   Web of Science ®Google Scholar
• Weber ACJ, Chen DHJ. Conformational problem of alkanes in liquid crystals by NMR spectroscopy: a mini review. Mag Reson Chem. 2014;52:560–569.
   PubMed Web of Science ®Google Scholar
• Terzis AF, Poon C-D, Samulski ET, et al. Shape-dominated ordering in nematic solvents. a deuterium NMR study of cycloalkane solutes. J Am Chem Soc. 1996;118:2226–2234.
   Web of Science ®Google Scholar
• Weber ACJ, Burnell EE. Conformational statistics of n-butane in the condensed phase and the effects of temperature. Chem Phys Lett. 2011;506:196–200.
   Web of Science ®Google Scholar
• Photinos DJ, Samulski ET, Toriumi H. Alkyl chains in a nematic field. 2. temperature and chain length dependence of orientational ordering. J Phys Chem. 1990;94:4694–4700.
   Web of Science ®Google Scholar
• Weber ACJ, Dong RY, Meerts WL, et al. NMR of short-chain hydrocarbons in nematic and smectic A liquid crystals. J Phys Chem. 2013;117:9224–9234.
   Web of Science ®Google Scholar
• Weber ACJ, Pizzirusso A, Muccioli L, et al. Efficient analysis of highly complex nuclear magnetic resonance spectra of flexible solutes in ordered liquids by using molecular dynamics. J Chem Phys. 2012;136:174506.
   PubMed Web of Science ®Google Scholar
• Gochin M, Zimmermann H, Pines A. Assignment of dipolar couplings and estimation of conformational probabilities in partially oriented hexane. Chem Phys Lett. 1987;137:51–56.
   Web of Science ®Google Scholar
• Diehl P, Kellerhals H, Lustig E. NMR basic principles and progress. Vol. 6. Berlin: Springer-Verlag; 1972. p. 1.
   Google Scholar
• Castellano S, Bothner-By AA. Analysis of NMR spectra by least squares. J Chem Phys. 1964;41:3863–3869.
   Web of Science ®Google Scholar