Banana-shaped molecules peculiarly oriented in a magnetic field: 2H NMR spectroscopy and quantum mechanical calculations

Valentina Domenici, Carlo Alberto Veracini, K. Fodor-Csorba, Giacomo Prampolini, Ivo Cacelli, Andrjia Lebar, Boštjan Zalar

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The orientational properties of the banana-shaped liquid crystal 4-chloro-1,3-phenylenebis{4-[4′-(10-undecenyloxy)]benzoyloxy} benzoate (CIPbis11BB) are reported in the nematic phase under the effect of an external magnetic field. A new hypothesis, which states that the central ring of the aromatic core is oriented perpendicularly to the external magnetic field, is proposed. In support of this hypothesis, a series of studies based on 2H NMR spectroscopy, both in the bulk and in solution, are discussed. 2H NMR measurements on three selectively deuterium-labelled isotopomers are presented, together with DFT results from B3LYP/cc-pvDz calculations performed on the aromatic core. The rather flat shape of the investigated intramolecular energy surface allows for several different conformations to be populated, the computed magnetic susceptibilities of which are consistent with the proposed hypothesis of peculiar orientation of banana-shaped molecules. Moreover, the orientation of the magnetic susceptibility tensor is shown to be strongly dependent on the internal conformation of the banana-shaped molecules.

Original languageEnglish
Pages (from-to)2321-2330
Number of pages10
JournalChemPhysChem
Volume8
Issue number16
DOIs
Publication statusPublished - Nov 12 2007

Fingerprint

Magnetic susceptibility
Nuclear magnetic resonance spectroscopy
Conformations
Magnetic fields
Liquid Crystals
nuclear magnetic resonance
Molecules
Deuterium
Benzoates
Interfacial energy
magnetic fields
Discrete Fourier transforms
spectroscopy
Tensors
magnetic permeability
molecules
Nuclear magnetic resonance
surface energy
deuterium
liquid crystals

Keywords

  • Ab initio calculations
  • Deuterium
  • Liquid crystals
  • Magnetic properties
  • NMR spectroscopy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Banana-shaped molecules peculiarly oriented in a magnetic field : 2H NMR spectroscopy and quantum mechanical calculations. / Domenici, Valentina; Veracini, Carlo Alberto; Fodor-Csorba, K.; Prampolini, Giacomo; Cacelli, Ivo; Lebar, Andrjia; Zalar, Boštjan.

In: ChemPhysChem, Vol. 8, No. 16, 12.11.2007, p. 2321-2330.

Research output: Contribution to journalArticle

Domenici, Valentina ; Veracini, Carlo Alberto ; Fodor-Csorba, K. ; Prampolini, Giacomo ; Cacelli, Ivo ; Lebar, Andrjia ; Zalar, Boštjan. / Banana-shaped molecules peculiarly oriented in a magnetic field : 2H NMR spectroscopy and quantum mechanical calculations. In: ChemPhysChem. 2007 ; Vol. 8, No. 16. pp. 2321-2330.
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