No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Communication: Molecular dynamics and 1
H NMR of n
-hexane in liquid crystals
2.W. L. Meerts, C. A. de Lange, A. C. J. Weber, and E. E. Burnell, Encyclopedia of Magnetic Resonance, Analysis of Complex High-Resolution NMR Spectra by Sophisticated Evolutionary Strategies (John Wiley & Sons Ltd., New York, 2013).
4.E. E. Burnell, C. A. de Lange, and W. L. Meerts, “Novel strategies for solving highly complex NMR spectra of solutes in liquid crystals,” Nuclear Magnetic Resonance Spectroscopy of Liquid Crystals, edited by R. Y. Dong (World Scientific, Singapore, 2010), Chap. 1, p. 1.
6.A. Ostermeier, A. Gawelczyk, and N. Hansen, “Step-size adaptation based on non-local use of selection information,” Lecture Notes in Computer Science: Parallel Problem Solving from Nature (PPSN III) (Springer-Verlag, 1994), pp. 189–198.
7.A. C. J. Weber, A. Pizzirusso, L. Muccioli, C. Zannoni, W. L. Meerts, C. A. de Lange, and E. E. Burnell, J. Chem. Phys. 136, 174506 (2012).
14.A. F. Terzis, C.-D. Poon, E. T. Samulski, Z. Luz, R. Poupko, H. Zimmermann, K. Müller, H. Toriumi, and D. J. Photinos, J. Am. Chem. Soc. 118, 2226 (1996).
16.E. E. Burnell and C. A. de Lange, Encyclopedia of Magnetic Resonance, Molecular Hydrogens Dissolved in Liquid Crystals (John Wiley & Sons Ltd., New York, submitted2015).
19.W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
22.M. J. Frisch et al., gaussian 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
23.J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kale, and K. Schulten, J. Comput. Chem. 26, 1781 (2005).
27.Myer Bloom, Lucky Hazards My Life in Physics (ISSS Press, Vancouver, 2014).
29.P. Diehl, H. Kellerhals, and E. Lustig, in NMR Basic Principles and Progress (Springer-Verlag, Berlin, 1972), Vol. 6, p. 1.
Article metrics loading...
spectrum of n-hexane orientationally ordered in the nematic liquid crystal ZLI-1132 is analysed using covariance matrix adaptation evolution strategy (CMA-ES). The spectrum contains over 150 000 transitions, with many sharp features appearing above a broad, underlying background signal that results from the plethora of overlapping transitions from the n-hexane as well as from the liquid crystal. The CMA-ES requires initial search ranges for NMR
spectral parameters, notably the direct dipolar couplings. Several sets of such ranges were utilized, including three from MD simulations and others from the modified chord model that is specifically designed to predict hydrocarbon-chain dipolar couplings. In the end, only inaccurate dipolar couplings from an earlier study utilizing proton-proton double quantum 2D-NMR techniques on partially deuterated n-hexane provided the necessary estimates. The precise set of dipolar couplings obtained can now be used to investigate conformational averaging of n-hexane in a nematic environment.
Full text loading...
Most read this month