title: Communication: molecular dynamics and (1)H NMR of n-hexane in liquid crystals.
abstract: The NMR 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.
authors.affiliation: Chemistry Department, Brandon University, 270-18th Street, Brandon, Manitoba R7A 6A9, Canada.
authors.forename: Adrian C J
authors.initials: AC
authors.lastname: Weber
authors.affiliation: Chemistry Department, University of British Columbia, 2036 Main Mall, Vancouver, British Columbia V6T 1Z1, Canada.
authors.forename: E Elliott
authors.initials: EE
authors.lastname: Burnell
authors.affiliation: Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
authors.forename: W Leo
authors.initials: WL
authors.lastname: Meerts
authors.affiliation: Atomic, Molecular and Laser Physics, Vrije Universiteit, De Boelelaan 1081, 1081 HV Amsterdam, The Netherlands.
authors.forename: Cornelis A
authors.initials: CA
authors.lastname: de Lange
authors.affiliation: Department of Physics and Astronomy, University of British Columbia, 6224 Agricultural Road, Vancouver, British Columbia V6T 1Z1, Canada.
authors.forename: Ronald Y
authors.initials: RY
authors.lastname: Dong
authors.affiliation: Dipartimento di Chimica Industriale "Toso Montanari," Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna, Italy.
authors.forename: Luca
authors.initials: L
authors.lastname: Muccioli
authors.affiliation: Dipartimento di Chimica Industriale "Toso Montanari," Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna, Italy.
authors.forename: Antonio
authors.initials: A
authors.lastname: Pizzirusso
authors.affiliation: Dipartimento di Chimica Industriale "Toso Montanari," Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna, Italy.
authors.forename: Claudio
authors.initials: C
authors.lastname: Zannoni